2-methyl-3-phenylpropan-1-amine

• ChemBase ID: 53009
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: NCC(Cc1ccccc1)C
• Canonical SMILES: NCC(Cc1ccccc1)C
• InChI: InChI=1S/C10H15N/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3
• InChIKey: SVBLNCJETIXIPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenylpropan-1-amine
• IUPAC Traditional name: 2-methyl-3-phenylpropan-1-amine
• Synonyms: 2-Methyl-3-phenyl-propylamine

Database IDs

• CAS Number: 77916-78-0
• MDL Number: MFCD09894557
• PubChem SID: 162057772
• PubChem CID: 12672558

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.82343656
• LogD (pH = 7.4): -0.3163666
• Log P: 2.197217
• Molar Refractivity: 48.359 cm^3
• Polarizability: 19.212332 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%