(2-phenylphenyl)methanamine

• ChemBase ID: 5061
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: NCc1ccccc1c1ccccc1
• Canonical SMILES: NCc1ccccc1c1ccccc1
• InChI: InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2
• InChIKey: YHXKXVFQHWJYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylphenyl)methanamine
• IUPAC Traditional name: (2-phenylphenyl)methanamine; 1-biphenyl-2-ylmethanamine
• Synonyms: 1-biphenyl-2-ylmethanamine; 2-Phenylbenzylamine

Database IDs

• CAS Number: 1924-77-2
• MDL Number: MFCD00270123
• PubChem SID: 160968492; 99443883
• PubChem CID: 263366

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.25653842
• LogD (pH = 7.4): 0.5403224
• Log P: 2.7462397
• Molar Refractivity: 59.6676 cm^3
• Polarizability: 24.867964 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.61
• LOG S: -3.38
• Solubility (Water): 7.65e-02 g/l

PROPERTIES

Physical Property

• Boiling Point: 106°C/1mm
• Density: 1.06

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%

DETAILS

DrugBank - DB07412

Drug information: experimental