(1-propoxycyclohexyl)methanamine hydrochloride

• ChemBase ID: 286634
• Molecular Formular: C10H22ClNO
• Molecular Mass: 207.74078
• Monoisotopic Mass: 207.13899201
• SMILES: C1(OCCC)(CN)CCCCC1.Cl
• Canonical SMILES: CCCOC1(CN)CCCCC1.Cl
• InChI: InChI=1S/C10H21NO.ClH/c1-2-8-12-10(9-11)6-4-3-5-7-10;/h2-9,11H2,1H3;1H
• InChIKey: NKKMFONLNHEXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-propoxycyclohexyl)methanamine hydrochloride
• IUPAC Traditional name: (1-propoxycyclohexyl)methanamine hydrochloride
• Synonyms: (1-propoxycyclohexyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22056512
• PubChem SID: 180672165
• PubChem CID: 72150570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0617363
• LogD (pH = 7.4): -0.15396748
• Log P: 1.9299352
• Molar Refractivity: 51.1387 cm^3
• Polarizability: 20.644295 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.407

Product Information

• Purity: 95%