N1,N3-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine - CAS 3687-16-9

Name: N1,N3-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB073362
Product Name:	N1,N3-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine
CAS:	3687-16-9
Synonyms:	N1,N3-Bis(β-ethylhexyl)-2-methyl-1,2,3-propanetriamine; Propoctamine

Technical Data

IUPAC Name:	1-N,3-N-bis(2-ethylhexyl)-2-methylpropane-1,2,3-triamine
Description:	N1,N3-Bis(2-ethylhexyl)-2-methyl-1,2,3-propanetriamine is a hydrolysis product usually found in preparations of the antimicrobial drug hexetidine.
Molecular Weight:	327.59
Molecular Formula:	C20H45N3
Canonical SMILES:	CCCCC(CC)CNCC(C)(CNCC(CC)CCCC)N
InChI:	InChI=1S/C20H45N3/c1-6-10-12-18(8-3)14-22-16-20(5,21)17-23-15-19(9-4)13-11-7-2/h18-19,22-23H,6-17,21H2,1-5H3
InChI Key:	STNVDPRWLDHKCY-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Colourless Oil
Storage:	4°C, Inert atmosphere
References:	Mende, P.; Food and Chem. Tox. 31(1), 53-58 (1993).

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	233
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	327.361348448
Formal Charge:	0
Heavy Atom Count:	23
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	327.361348448
Rotatable Bond Count:	16
Topological Polar Surface Area:	50.1Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	4.9