N-(cyclopropylmethyl)-4-methylaniline

• ChemBase ID: 28981
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: C1(CC1)CNc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NCC1CC1
• InChI: InChI=1S/C11H15N/c1-9-2-6-11(7-3-9)12-8-10-4-5-10/h2-3,6-7,10,12H,4-5,8H2,1H3
• InChIKey: UVWDOXBEGQXRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-methylaniline
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-methylaniline
• Synonyms: N-(Cyclopropylmethyl)-4-methylaniline

Database IDs

• MDL Number: MFCD03211292
• PubChem SID: 160992288
• PubChem CID: 28308138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4256094
• LogD (pH = 7.4): 2.7342346
• Log P: 2.7400227
• Molar Refractivity: 53.235 cm^3
• Polarizability: 19.906149 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false