3-{[phenyl(pyridin-2-yl)methyl]amino}propan-1-ol

• ChemBase ID: 13499
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c1(C(c2ccccn2)NCCCO)ccccc1
• Canonical SMILES: OCCCNC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C15H18N2O/c18-12-6-11-17-15(13-7-2-1-3-8-13)14-9-4-5-10-16-14/h1-5,7-10,15,17-18H,6,11-12H2
• InChIKey: WMBJYODGBWSBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[phenyl(pyridin-2-yl)methyl]amino}propan-1-ol
• IUPAC Traditional name: 3-{[phenyl(pyridin-2-yl)methyl]amino}propan-1-ol
• Synonyms: 3-[(Phenyl-pyridin-2-yl-methyl)-amino]-propan-1-ol; 3-{[phenyl(pyridin-2-yl)methyl]amino}propan-1-ol

Database IDs

• MDL Number: MFCD04035523
• PubChem SID: 160976806
• PubChem CID: 3153464

CALCULATED PROPERTIES

• Acid pKa: 15.933793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44736865
• LogD (pH = 7.4): 1.237202
• Log P: 1.7016813
• Molar Refractivity: 72.1425 cm^3
• Polarizability: 28.552128 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.098

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%