4-Chloro-N,α-dimethylbenzeneethanamine - CAS 1199-85-5

Catalog:	BB069528
Product Name:	4-Chloro-N,α-dimethylbenzeneethanamine
CAS:	1199-85-5
Synonyms:	4-Chloromethylamphetamine; N-Methyl-p-chloroamphetamine; Chlormethamphetamine; S 33 (pharmaceutical); p-Chloromethylamphetamine; p-Chloromethamphetamine; dl-p-Chloro-N-methylamphetamine; p-Chlormethamphetamine; p-Chloro-N-methamphetamine; p-Chloro-N-methylamphetamine; [2-(4-Chlorophenyl)-1-methylethyl]methylamine; Ro 4-6861; (±)-p-Chloromethamphetamine; 4-Chloro-N-methylamphetamine; p-Chloro-N,α-dimethyl-phenethylamine

Technical Data

IUPAC Name:	1-(4-chlorophenyl)-N-methylpropan-2-amine
Description:	4-Chloro-N,α-dimethylbenzeneethanamine was used to prepare Ind2TiMe2-catalyzed addition of methyl- and ethylamine to alkynes.
Molecular Weight:	183.68
Molecular Formula:	C10H14ClN
Canonical SMILES:	CC(CC1=CC=C(C=C1)Cl)NC
InChI:	InChI=1S/C10H14ClN/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3
InChI Key:	XXLWNLKEOWWHDC-UHFFFAOYSA-N
References:	Marcsekova, K., et al. Eur. J. Org. Chem., 22, 4843 (2005)..

Complexity:	119
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	183.0814771
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	183.0814771
Rotatable Bond Count:	3
Topological Polar Surface Area:	12Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7