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

• ChemBase ID: 312387
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(CNC(CO)CC)c(C)cccc1
• Canonical SMILES: CCC(NCc1ccccc1C)CO
• InChI: InChI=1S/C12H19NO/c1-3-12(9-14)13-8-11-7-5-4-6-10(11)2/h4-7,12-14H,3,8-9H2,1-2H3
• InChIKey: ZWOWTFQPEAUPJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893583-73-8
• MDL Number: MFCD07407574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.87542105
• LogD (pH = 7.4): 0.2376284
• Log P: 2.2940114
• Molar Refractivity: 59.5823 cm^3
• Polarizability: 23.467817 Å^3
• Polar Surface Area: 32.26 Å^2