[(4-butoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 28804
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: n1cc(CNCc2ccc(cc2)OCCCC)ccc1
• Canonical SMILES: CCCCOc1ccc(cc1)CNCc1cccnc1
• InChI: InChI=1S/C17H22N2O/c1-2-3-11-20-17-8-6-15(7-9-17)12-19-14-16-5-4-10-18-13-16/h4-10,13,19H,2-3,11-12,14H2,1H3
• InChIKey: DZTYWTCDZGMALS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-butoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(4-butoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: N-(4-Butoxybenzyl)(3-pyridinyl)methanamine

Database IDs

• MDL Number: MFCD10687514
• PubChem SID: 160992111
• PubChem CID: 28307958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34027222
• LogD (pH = 7.4): 1.984638
• Log P: 3.204623
• Molar Refractivity: 82.0985 cm^3
• Polarizability: 32.303116 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false