methyl[(4-methylphenyl)methyl]amine

• ChemBase ID: 69936
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: N(Cc1ccc(cc1)C)C
• Canonical SMILES: CNCc1ccc(cc1)C
• InChI: InChI=1S/C9H13N/c1-8-3-5-9(6-4-8)7-10-2/h3-6,10H,7H2,1-2H3
• InChIKey: YDFFIGRIWDSNOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methylphenyl)methyl]amine
• IUPAC Traditional name: P-methylbenzyl-methylamine
• Synonyms: N-methyl-1-(4-methylphenyl)methanamine; N-Methyl-4-methylbenzylamine; 4-[(Methylamino)methyl]toluene; N-methyl-N-(4-methylbenzyl)amine

Database IDs

• CAS Number: 699-04-7
• MDL Number: MFCD04115412
• PubChem SID: 162035661
• PubChem CID: 2794640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1557329
• LogD (pH = 7.4): -0.24840693
• Log P: 2.045016
• Molar Refractivity: 44.3472 cm^3
• Polarizability: 17.361528 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.009

Safety Information

• Storage Warning: Corrosive/Store under Nitrogen; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%