[2-amino-1-(4-methoxyphenyl)ethyl]dimethylamine

• ChemBase ID: 17012
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: c1(C(N(C)C)CN)ccc(cc1)OC
• Canonical SMILES: NCC(c1ccc(cc1)OC)N(C)C
• InChI: InChI=1S/C11H18N2O/c1-13(2)11(8-12)9-4-6-10(14-3)7-5-9/h4-7,11H,8,12H2,1-3H3
• InChIKey: DIFDGMFDUHMXCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(4-methoxyphenyl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(4-methoxyphenyl)ethyl]dimethylamine
• Synonyms: 1-(4-methoxyphenyl)-N1,N1-dimethylethane-1,2-diamine; 1-(4-Methoxy-phenyl)-N*1*,N*1*-dimethyl-ethane-1,2-diamine; [2-amino-1-(4-methoxyphenyl)ethyl]dimethylamine; N-[2-amino-1-(4-methoxyphenyl)ethyl]-N,N-dimethylamine

Database IDs

• CAS Number: 851169-57-8
• MDL Number: MFCD01631936
• PubChem SID: 160980319
• PubChem CID: 4998377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.994111
• LogD (pH = 7.4): -0.7824175
• Log P: 1.0197545
• Molar Refractivity: 58.6839 cm^3
• Polarizability: 23.27941 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 162°C
• Hydrophobicity(logP): 1.232

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%