tert-butyl N-(3-aminopropyl)-N-(pyridin-3-ylmethyl)carbamate

• ChemBase ID: 257331
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: C(=O)(N(Cc1cnccc1)CCCN)OC(C)(C)C
• Canonical SMILES: NCCCN(C(=O)OC(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C14H23N3O2/c1-14(2,3)19-13(18)17(9-5-7-15)11-12-6-4-8-16-10-12/h4,6,8,10H,5,7,9,11,15H2,1-3H3
• InChIKey: HTSBOBORTAMVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminopropyl)-N-(pyridin-3-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-aminopropyl)-N-(pyridin-3-ylmethyl)carbamate
• Synonyms: tert-butyl 3-aminopropyl(pyridin-3-ylmethyl)carbamate

Database IDs

• MDL Number: MFCD11099660
• PubChem SID: 164313241
• PubChem CID: 28374658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.220621
• LogD (pH = 7.4): -1.4250914
• Log P: 0.8600912
• Molar Refractivity: 74.9594 cm^3
• Polarizability: 29.426285 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.775

Product Information

• Purity: 95%