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

• ChemBase ID: 256955
• Molecular Formular: C9H20N2O2
• Molecular Mass: 188.2673
• Monoisotopic Mass: 188.15247789
• SMILES: C(=O)(OC(C)(C)C)N(CCCN)C
• Canonical SMILES: NCCCN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7,10H2,1-4H3
• InChIKey: PNQYAMWGTGWJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-aminopropyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(3-aminopropyl)-N-methylcarbamate
• Synonyms: tert-butyl 3-aminopropyl(methyl)carbamate; (3-Amino-propyl)-methyl-carbamic acid tert-butyl ester

Database IDs

• CAS Number: 150349-36-3
• MDL Number: MFCD01631189
• PubChem SID: 164312865
• PubChem CID: 2756543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6552272
• LogD (pH = 7.4): -1.930894
• Log P: 0.35329053
• Molar Refractivity: 52.5037 cm^3
• Polarizability: 20.739033 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%; 97%