1-phenylethane-1,2-diamine

• ChemBase ID: 267220
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1(C(N)CN)ccccc1
• Canonical SMILES: NCC(c1ccccc1)N
• InChI: InChI=1S/C8H12N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,6,9-10H2
• InChIKey: CRVBQABBEKLFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethane-1,2-diamine
• IUPAC Traditional name: 1-phenylethane-1,2-diamine
• Synonyms: 1-phenylethane-1,2-diamine

Database IDs

• CAS Number: 5700-56-1
• MDL Number: MFCD06245449
• PubChem SID: 164323130
• PubChem CID: 432011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6706355
• LogD (pH = 7.4): -1.5286188
• Log P: 0.3617975
• Molar Refractivity: 42.1514 cm^3
• Polarizability: 17.109097 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.267

Product Information

• Purity: 95%; 95+%