2-{[(4-methylphenyl)methyl]amino}butan-1-ol

• ChemBase ID: 312533
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: N(Cc1ccc(cc1)C)C(CO)CC
• Canonical SMILES: CCC(NCc1ccc(cc1)C)CO
• InChI: InChI=1S/C12H19NO/c1-3-12(9-14)13-8-11-6-4-10(2)5-7-11/h4-7,12-14H,3,8-9H2,1-2H3
• InChIKey: FNVZESNQKGUUGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methylphenyl)methyl]amino}butan-1-ol
• IUPAC Traditional name: 2-{[(4-methylphenyl)methyl]amino}butan-1-ol
• Synonyms: 2-[(4-methylbenzyl)amino]-1-butanol

Database IDs

• CAS Number: 869942-69-8
• MDL Number: MFCD04604725

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.8735032
• LogD (pH = 7.4): 0.24905255
• Log P: 2.2940114
• Molar Refractivity: 59.5823 cm^3
• Polarizability: 23.46755 Å^3
• Polar Surface Area: 32.26 Å^2
• H Acceptors: 2
• H Donor: 2