dimethyl[(2-{[(propan-2-yl)amino]methyl}phenyl)methyl]amine

• ChemBase ID: 59479
• Molecular Formular: C13H22N2
• Molecular Mass: 206.32718
• Monoisotopic Mass: 206.17829871
• SMILES: c1(CN(C)C)c(CNC(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1CNC(C)C)C
• InChI: InChI=1S/C13H22N2/c1-11(2)14-9-12-7-5-6-8-13(12)10-15(3)4/h5-8,11,14H,9-10H2,1-4H3
• InChIKey: XAWCSXZFNDOXPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(2-{[(propan-2-yl)amino]methyl}phenyl)methyl]amine
• IUPAC Traditional name: ({2-[(isopropylamino)methyl]phenyl}methyl)dimethylamine
• Synonyms: N-{2-[(Dimethylamino)methyl]benzyl}propan-2-amine

Database IDs

• MDL Number: MFCD08060692
• PubChem SID: 162064242
• PubChem CID: 28657182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.024106
• LogD (pH = 7.4): -1.4774574
• Log P: 2.2463744
• Molar Refractivity: 67.0161 cm^3
• Polarizability: 26.339754 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false