N-(cyclopropylmethyl)-2,5-dimethylaniline

• ChemBase ID: 28939
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1(NCC2CC2)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1NCC1CC1)C
• InChI: InChI=1S/C12H17N/c1-9-3-4-10(2)12(7-9)13-8-11-5-6-11/h3-4,7,11,13H,5-6,8H2,1-2H3
• InChIKey: QVDIVBLXWFNRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2,5-dimethylaniline
• IUPAC Traditional name: N-(cyclopropylmethyl)-2,5-dimethylaniline
• Synonyms: N-(Cyclopropylmethyl)-2,5-dimethylaniline

Database IDs

• MDL Number: MFCD03211310
• PubChem SID: 160992246
• PubChem CID: 23987587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.101834
• LogD (pH = 7.4): 3.2511632
• Log P: 3.253444
• Molar Refractivity: 58.2762 cm^3
• Polarizability: 21.672665 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