[3-(dimethylamino)propyl][(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 13564
• Molecular Formular: C15H26N2O3
• Molecular Mass: 282.37854
• Monoisotopic Mass: 282.1943427
• SMILES: c1(c(c(cc(c1)CNCCCN(C)C)OC)OC)OC
• Canonical SMILES: COc1cc(CNCCCN(C)C)cc(c1OC)OC
• InChI: InChI=1S/C15H26N2O3/c1-17(2)8-6-7-16-11-12-9-13(18-3)15(20-5)14(10-12)19-4/h9-10,16H,6-8,11H2,1-5H3
• InChIKey: UEQSXXIWIFDWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dimethylamino)propyl][(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: [3-(dimethylamino)propyl][(3,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: N,N-Dimethyl-N'-(3,4,5-trimethoxy-benzyl)-propane-1,3-diamine

Database IDs

• MDL Number: MFCD03856654
• PubChem SID: 160976871
• PubChem CID: 3154231

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.0842247
• LogD (pH = 7.4): -1.6101838
• Log P: 1.1371851
• Molar Refractivity: 81.5801 cm^3
• Polarizability: 31.981281 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false