2-(aminomethyl)-N-butyl-N-methylaniline

• ChemBase ID: 49100
• Molecular Formular: C12H20N2
• Molecular Mass: 192.3006
• Monoisotopic Mass: 192.16264865
• SMILES: c1(c(CN)cccc1)N(CCCC)C
• Canonical SMILES: CCCCN(c1ccccc1CN)C
• InChI: InChI=1S/C12H20N2/c1-3-4-9-14(2)12-8-6-5-7-11(12)10-13/h5-8H,3-4,9-10,13H2,1-2H3
• InChIKey: IGLVKIFKBWBVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-butyl-N-methylaniline
• IUPAC Traditional name: 2-(aminomethyl)-N-butyl-N-methylaniline
• Synonyms: 2-(Aminomethyl)-N-butyl-N-methylaniline

Database IDs

• MDL Number: MFCD11155633
• PubChem SID: 162053863
• PubChem CID: 28600943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40169188
• LogD (pH = 7.4): 0.86497766
• Log P: 2.5309572
• Molar Refractivity: 62.8336 cm^3
• Polarizability: 24.089462 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false