4-{[(3-methoxypropyl)amino]methyl}-N,N-dimethylaniline

• ChemBase ID: 122370
• Molecular Formular: C13H22N2O
• Molecular Mass: 222.32658
• Monoisotopic Mass: 222.17321333
• SMILES: c1(N(C)C)ccc(cc1)CNCCCOC
• Canonical SMILES: COCCCNCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C13H22N2O/c1-15(2)13-7-5-12(6-8-13)11-14-9-4-10-16-3/h5-8,14H,4,9-11H2,1-3H3
• InChIKey: JUEOVFLNGAZQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-methoxypropyl)amino]methyl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{[(3-methoxypropyl)amino]methyl}-N,N-dimethylaniline
• Synonyms: 4-(((3-methoxypropyl)amino)methyl)-N,N-dimethylaniline

Database IDs

• PubChem SID: 162216723
• PubChem CID: 16394893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.59552
• LogD (pH = 7.4): -0.71565276
• Log P: 1.6526227
• Molar Refractivity: 69.6435 cm^3
• Polarizability: 26.58989 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true