[(2,3-dimethoxyphenyl)methyl][2-(dimethylamino)ethyl]amine

• ChemBase ID: 13551
• Molecular Formular: C13H22N2O2
• Molecular Mass: 238.32598
• Monoisotopic Mass: 238.16812795
• SMILES: c1cc(c(c(c1)CNCCN(C)C)OC)OC
• Canonical SMILES: COc1c(CNCCN(C)C)cccc1OC
• InChI: InChI=1S/C13H22N2O2/c1-15(2)9-8-14-10-11-6-5-7-12(16-3)13(11)17-4/h5-7,14H,8-10H2,1-4H3
• InChIKey: DRDMCCBSCNOUAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-dimethoxyphenyl)methyl][2-(dimethylamino)ethyl]amine
• IUPAC Traditional name: [(2,3-dimethoxyphenyl)methyl][2-(dimethylamino)ethyl]amine
• Synonyms: N'-(2,3-Dimethoxy-benzyl)-N,N-dimethyl-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD03856642
• PubChem SID: 160976858
• PubChem CID: 3154221

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.947037
• LogD (pH = 7.4): -0.32565528
• Log P: 1.2348967
• Molar Refractivity: 70.2515 cm^3
• Polarizability: 27.625486 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false