[1-(2H-1,3-benzodioxol-5-yl)cyclohexyl]methanamine

• ChemBase ID: 263335
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c12cc(C3(CN)CCCCC3)ccc1OCO2
• Canonical SMILES: NCC1(CCCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H19NO2/c15-9-14(6-2-1-3-7-14)11-4-5-12-13(8-11)17-10-16-12/h4-5,8H,1-3,6-7,9-10,15H2
• InChIKey: TWWFGVBNOZIDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
• Synonyms: [1-(2H-1,3-benzodioxol-5-yl)cyclohexyl]methanamine

Database IDs

• MDL Number: MFCD10690216
• PubChem SID: 164319245
• PubChem CID: 43119079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36201134
• LogD (pH = 7.4): 0.5930253
• Log P: 2.6238627
• Molar Refractivity: 65.9238 cm^3
• Polarizability: 26.3988 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.509

Product Information

• Purity: 95%