3-[2-(Boc-amino)ethyl]aniline - CAS 180079-94-1

Catalog:	BB013642
Product Name:	3-[2-(Boc-amino)ethyl]aniline
CAS:	180079-94-1
Synonyms:	N-[2-(3-aminophenyl)ethyl]carbamic acid tert-butyl ester; tert-butyl N-[2-(3-aminophenyl)ethyl]carbamate

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Computed Properties

IUPAC Name:	tert-butyl N-[2-(3-aminophenyl)ethyl]carbamate
Description:	3-[2-(Boc-amino)ethyl]aniline (CAS# 180079-94-1) is a useful research chemical.
Molecular Weight:	236.31
Molecular Formula:	C13H20N2O2
Canonical SMILES:	CC(C)(C)OC(=O)NCCC1=CC(=CC=C1)N
InChI:	InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-8-7-10-5-4-6-11(14)9-10/h4-6,9H,7-8,14H2,1-3H3,(H,15,16)
InChI Key:	LYUHXMSAHNAMFY-UHFFFAOYSA-N
Appearance:	White powder
LogP:	3.30810

Publication Number	Title	Priority Date
US-2019106427-A1	Heterocyclic compounds and uses thereof	20171009
WO-2019074979-A1	HETEROCYCLIC COMPOUNDS AND USES THEREOF	20171009
EP-3694861-A1	Heterocyclic compounds and uses thereof	20171009
AU-2016231289-A1	Benzazepine dicarboxamide compounds	20150306
CA-2972148-A1	Benzazepine dicarboxamide compounds	20150306

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	248
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	236.152477885
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	236.152477885
Rotatable Bond Count:	5
Topological Polar Surface Area:	64.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2