2-[(phenylamino)methyl]aniline

• ChemBase ID: 284887
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1(CNc2ccccc2)c(N)cccc1
• Canonical SMILES: Nc1ccccc1CNc1ccccc1
• InChI: InChI=1S/C13H14N2/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9,15H,10,14H2
• InChIKey: KGJUAWKSBSUKCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenylamino)methyl]aniline
• IUPAC Traditional name: 2-[(phenylamino)methyl]aniline
• Synonyms: 2-[(phenylamino)methyl]aniline

Database IDs

• MDL Number: MFCD14597920
• PubChem SID: 180670418
• PubChem CID: 571698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3247542
• LogD (pH = 7.4): 2.3413558
• Log P: 2.341571
• Molar Refractivity: 65.5648 cm^3
• Polarizability: 24.09262 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.812

Product Information

• Purity: 95%