(1S)-1-(2-methylphenyl)ethan-1-amine

• ChemBase ID: 262518
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: c1(c(C)cccc1)[C@@H](N)C
• Canonical SMILES: C[C@@H](c1ccccc1C)N
• InChI: InChI=1S/C9H13N/c1-7-5-3-4-6-9(7)8(2)10/h3-6,8H,10H2,1-2H3/t8-/m0/s1
• InChIKey: ZCDYTNZJBGSKFI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-methylphenyl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(2-methylphenyl)ethanamine
• Synonyms: (1S)-1-(2-methylphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD06761817
• PubChem SID: 164318428
• PubChem CID: 197800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9782345
• LogD (pH = 7.4): -0.23664473
• Log P: 2.0290108
• Molar Refractivity: 43.9914 cm^3
• Polarizability: 17.361385 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.852

Product Information

• Purity: 95%