tert-butyl N-(3-aminopropyl)-N-cycloheptylcarbamate

• ChemBase ID: 282399
• Molecular Formular: C15H30N2O2
• Molecular Mass: 270.4109
• Monoisotopic Mass: 270.23072821
• SMILES: C(=O)(N(C1CCCCCC1)CCCN)OC(C)(C)C
• Canonical SMILES: NCCCN(C(=O)OC(C)(C)C)C1CCCCCC1
• InChI: InChI=1S/C15H30N2O2/c1-15(2,3)19-14(18)17(12-8-11-16)13-9-6-4-5-7-10-13/h13H,4-12,16H2,1-3H3
• InChIKey: WBDACJVGCXLCOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminopropyl)-N-cycloheptylcarbamate
• IUPAC Traditional name: tert-butyl N-(3-aminopropyl)-N-cycloheptylcarbamate
• Synonyms: tert-butyl N-(3-aminopropyl)-N-cycloheptylcarbamate

Database IDs

• MDL Number: MFCD12630233
• PubChem SID: 180667930
• PubChem CID: 43319421

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4113872
• LogD (pH = 7.4): 0.31295517
• Log P: 2.5971298
• Molar Refractivity: 78.1189 cm^3
• Polarizability: 31.05375 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.134

Product Information

• Purity: 95%