2-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)aniline

• ChemBase ID: 49119
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: N(c1c(CN)cccc1)(CC1CCOCC1)C
• Canonical SMILES: NCc1ccccc1N(CC1CCOCC1)C
• InChI: InChI=1S/C14H22N2O/c1-16(11-12-6-8-17-9-7-12)14-5-3-2-4-13(14)10-15/h2-5,12H,6-11,15H2,1H3
• InChIKey: SYSRONORTHHTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)aniline
• IUPAC Traditional name: 2-(aminomethyl)-N-methyl-N-(oxan-4-ylmethyl)aniline
• Synonyms: N-[2-(Aminomethyl)phenyl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)amine

Database IDs

• MDL Number: MFCD13562320
• PubChem SID: 162053882
• PubChem CID: 53410777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3089296
• LogD (pH = 7.4): -0.03708594
• Log P: 1.628845
• Molar Refractivity: 72.2535 cm^3
• Polarizability: 27.699112 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false