[(3,4-dimethoxyphenyl)methyl][3-(dimethylamino)propyl]amine

• ChemBase ID: 25227
• Molecular Formular: C14H24N2O2
• Molecular Mass: 252.35256
• Monoisotopic Mass: 252.18377802
• SMILES: c1(c(ccc(c1)CNCCCN(C)C)OC)OC
• Canonical SMILES: COc1cc(CNCCCN(C)C)ccc1OC
• InChI: InChI=1S/C14H24N2O2/c1-16(2)9-5-8-15-11-12-6-7-13(17-3)14(10-12)18-4/h6-7,10,15H,5,8-9,11H2,1-4H3
• InChIKey: YKVZACPPYQZKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl][3-(dimethylamino)propyl]amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl][3-(dimethylamino)propyl]amine
• Synonyms: N1-(3,4-dimethoxybenzyl)-N3,N3-dimethylpropane-1,3-diamine; N'-(3,4-Dimethoxybenzyl)-N,N-dimethylpropane-1,3-diamine

Database IDs

• MDL Number: MFCD07406424
• PubChem SID: 160988534
• PubChem CID: 4718097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9901798
• LogD (pH = 7.4): -1.5428631
• Log P: 1.2948564
• Molar Refractivity: 75.1169 cm^3
• Polarizability: 29.469416 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false