(4-aminobutoxy)cycloheptane

• ChemBase ID: 273495
• Molecular Formular: C11H23NO
• Molecular Mass: 185.30642
• Monoisotopic Mass: 185.17796436
• SMILES: NCCCCOC1CCCCCC1
• Canonical SMILES: NCCCCOC1CCCCCC1
• InChI: InChI=1S/C11H23NO/c12-9-5-6-10-13-11-7-3-1-2-4-8-11/h11H,1-10,12H2
• InChIKey: IAVVRCMXODKEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobutoxy)cycloheptane
• IUPAC Traditional name: (4-aminobutoxy)cycloheptane
• Synonyms: (4-aminobutoxy)cycloheptane

Database IDs

• MDL Number: MFCD12784941
• PubChem SID: 164329405
• PubChem CID: 51971041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8752082
• LogD (pH = 7.4): -0.45389652
• Log P: 2.1487272
• Molar Refractivity: 56.0875 cm^3
• Polarizability: 22.48926 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.102

Product Information

• Purity: 95%