(S)-1-(4-Bromophenyl)-ethylamine

Details:

1. Introduction of (S)-(-)-4-Bromo-alpha-phenylethylamine

 The (S)-(-)-4-Bromo-alpha-phenylethylamine, with its CAS NO 27298-97-1, is a kind of powder. It has synonyms of Benzenemethanamine,4-bromo-a-methyl-, (S)-;(-)-(S)-1-(4-Bromophenyl)ethylamine;(-)-1-(4-Bromophenyl)ethylamine;(-)-p-Bromo-a-phenethylamine;(S)-(4-Bromophenyl)ethylamine;(S)-1-(4-Bromophenyl)ethanamine [(S)-(-)-1-(4-Bromophenyl)ethyl]. (S)-(-)-4-Bromo-alpha-phenylethylamine should be stored in shady cool warehouse.

2. Properties of (S)-(-)-4-Bromo-alpha-phenylethylamine

(1) XLogP3-AA 1.9 (2) H-Bond Don1 (3) H-Bond Accept1
(4) Rotatable Bond Count 1 (5) Exact Mass 198.999661 (6) MonoIsotopic Mass 198.999661
(7) Topological Polar Surface Area 26 (8) Heavy Atom Count 10 (9) Complexity 97.4
(10) Defined Atom Stereocenter Count 1 (11) Covalently-Bonded Unit Count 1 (12) Feature 3D DonCount 1
(13) Feature 3D Cation Count 1 (14) Feature 3D Hydrophobe Count 1 (15) Feature 3D Ring Count 1

(16) Effective RotCount 1 (17) Conformer Sampling RMSD 0.4 (18) CID Conformer Count 3 

3. Structure descriptors of (S)-(-)-4-Bromo-alpha-phenylethylamine

IUPAC Name: (1S)-1-(4-bromophenyl)ethanamine

InChI: InChI=1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1

InChIKey: SOZMSEPDYJGBEK-LURJTMIESA-N

Canonical SMILES : CC(C1=CC=C(C=C1)Br)NIsomeric SMILES: C[C@@H](C1=CC=C(C=C1)Br)N