4-[(phenylamino)methyl]aniline

• ChemBase ID: 285349
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: N(Cc1ccc(N)cc1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)CNc1ccccc1
• InChI: InChI=1S/C13H14N2/c14-12-8-6-11(7-9-12)10-15-13-4-2-1-3-5-13/h1-9,15H,10,14H2
• InChIKey: NLONWIQMGNPYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(phenylamino)methyl]aniline
• IUPAC Traditional name: 4-[(phenylamino)methyl]aniline
• Synonyms: 4-[(phenylamino)methyl]aniline

Database IDs

• MDL Number: MFCD00452800
• PubChem SID: 180670880
• PubChem CID: 308672

CALCULATED PROPERTIES

• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2966263
• LogD (pH = 7.4): 2.3409798
• Log P: 2.341571
• Molar Refractivity: 65.5648 cm^3
• Polarizability: 24.092329 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.862

Product Information

• Purity: 95%