[3-(dimethylamino)propyl][(3-methoxyphenyl)methyl]amine

• ChemBase ID: 122375
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: N(CCCNCc1cc(OC)ccc1)(C)C
• Canonical SMILES: COc1cccc(c1)CNCCCN(C)C
• InChI: InChI=1S/C13H22N2O/c1-15(2)9-5-8-14-11-12-6-4-7-13(10-12)16-3/h4,6-7,10,14H,5,8-9,11H2,1-3H3
• InChIKey: CHTUVBVTLXJMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl][(3-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [3-(dimethylamino)propyl][(3-methoxyphenyl)methyl]amine
• Synonyms: N1-(3-methoxybenzyl)-N3,N3-dimethylpropane-1,3-diamine

Database IDs

• PubChem SID: 162216728
• PubChem CID: 4718875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1506057
• LogD (pH = 7.4): -1.6338542
• Log P: 1.4525276
• Molar Refractivity: 68.6537 cm^3
• Polarizability: 26.972279 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true