3-{[(4-methylphenyl)methyl]amino}propan-1-ol

• ChemBase ID: 306820
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: N(CCCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCCNCc1ccc(cc1)C
• InChI: InChI=1S/C11H17NO/c1-10-3-5-11(6-4-10)9-12-7-2-8-13/h3-6,12-13H,2,7-9H2,1H3
• InChIKey: HVQMLTSZXHJZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-methylphenyl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[(4-methylphenyl)methyl]amino}propan-1-ol
• Synonyms: 3-[(4-methylbenzyl)amino]propan-1-ol

Database IDs

• CAS Number: 158951-54-3
• MDL Number: MFCD04539582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7520511
• LogD (pH = 7.4): -0.6266222
• Log P: 1.4148737
• Molar Refractivity: 55.5049 cm^3
• Polarizability: 21.621372 Å^3
• Polar Surface Area: 32.26 Å^2