4-Isobutoxybenzylamine N-Phenyl Formate - CAS 1817844-09-9

Catalog:	BB060638
Product Name:	4-Isobutoxybenzylamine N-Phenyl Formate
CAS:	1817844-09-9
Synonyms:	Phenyl (4-Isobutoxybenzyl)carbamate

Technical Data

IUPAC Name:	phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
Description:	4-Isobutoxybenzylamine N-Phenyl Formate is an intermediate byproduct in the synthesis of 1,3-Bis(4-isobutoxybenzyl)urea (B448763), an impurity in the preparation of Pimavanserin (P441800), a drug used in the treatment of Parkinson's disease and psychosis.
Molecular Weight:	299.37
Molecular Formula:	C18H21NO3
Canonical SMILES:	CC(C)COC1=CC=C(C=C1)CNC(=O)OC2=CC=CC=C2
InChI:	InChI=1S/C18H21NO3/c1-14(2)13-21-16-10-8-15(9-11-16)12-19-18(20)22-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,19,20)
InChI Key:	UNIXIBUAGDSVOK-UHFFFAOYSA-N
Solubility:	Chloroform; DMSO; Ethyl Acetate
Appearance:	White Solid
References:	Snigdha, S., et al. J. Pharmacol. Exper. Ther., 332, 622 (2010), Meltzer, H., et al. Neuropsychopharmacol., 35, 881 (2010),.

Complexity:	318
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	299.15214353
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	299.15214353
Rotatable Bond Count:	7
Topological Polar Surface Area:	47.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3