[2-(cyclohex-1-en-1-yl)ethyl](propyl)amine

• ChemBase ID: 118665
• Molecular Formular: C11H21N
• Molecular Mass: 167.29114
• Monoisotopic Mass: 167.16739968
• SMILES: C1(=CCCCC1)CCNCCC
• Canonical SMILES: CCCNCCC1=CCCCC1
• InChI: InChI=1S/C11H21N/c1-2-9-12-10-8-11-6-4-3-5-7-11/h6,12H,2-5,7-10H2,1H3
• InChIKey: DVGHUOYENMDAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyclohex-1-en-1-yl)ethyl](propyl)amine
• IUPAC Traditional name: [2-(cyclohex-1-en-1-yl)ethyl](propyl)amine
• Synonyms: N-(2-Cyclohex-1-en-1-ylethyl)propan-1-amine hydrochloride; (2-cyclohex-1-en-1-ylethyl)propylamine

Database IDs

• CAS Number: 356532-69-9
• MDL Number: MFCD03210941; MFCD03930961
• PubChem SID: 162098094
• PubChem CID: 3853024

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4750737
• LogD (pH = 7.4): -0.18975529
• Log P: 2.7617705
• Molar Refractivity: 55.239 cm^3
• Polarizability: 21.601955 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.212

Product Information

• Purity: 95+%
• Salt Data: HCl