3-[(1S)-1-aminoethyl]benzonitrile

• ChemBase ID: 797660
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: c1(cc(ccc1)[C@H](C)N)C#N
• Canonical SMILES: N#Cc1cccc(c1)[C@@H](N)C
• InChI: InChI=1S/C9H10N2/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5,7H,11H2,1H3/t7-/m0/s1
• InChIKey: UTDRNGQVIRUPOC-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-1-aminoethyl]benzonitrile
• IUPAC Traditional name: 3-[(1S)-1-aminoethyl]benzonitrile
• Synonyms: (S)-3-(1-AMinoethyl)benzonitrile

Database IDs

• CAS Number: 127852-22-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6222214
• LogD (pH = 7.4): -0.73436445
• Log P: 1.3716855
• Molar Refractivity: 44.6718 cm^3
• Polarizability: 17.384668 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%