3-{[(3-methylcyclohexyl)oxy]methyl}aniline

• ChemBase ID: 265366
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: O(Cc1cc(N)ccc1)C1CC(CCC1)C
• Canonical SMILES: CC1CCCC(C1)OCc1cccc(c1)N
• InChI: InChI=1S/C14H21NO/c1-11-4-2-7-14(8-11)16-10-12-5-3-6-13(15)9-12/h3,5-6,9,11,14H,2,4,7-8,10,15H2,1H3
• InChIKey: KQZCTCPMAVVCSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methylcyclohexyl)oxy]methyl}aniline
• IUPAC Traditional name: 3-{[(3-methylcyclohexyl)oxy]methyl}aniline
• Synonyms: 3-{[(3-methylcyclohexyl)oxy]methyl}aniline

Database IDs

• MDL Number: MFCD11196406
• PubChem SID: 164321276
• PubChem CID: 43127260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0814831
• LogD (pH = 7.4): 3.1060636
• Log P: 3.1063862
• Molar Refractivity: 67.8883 cm^3
• Polarizability: 26.175825 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.123

Product Information

• Purity: 95%