tert-butyl N-(2-aminoethyl)-N-benzylcarbamate

• ChemBase ID: 15007
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C(=O)(N(Cc1ccccc1)CCN)OC(C)(C)C
• Canonical SMILES: NCCN(C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16(10-9-15)11-12-7-5-4-6-8-12/h4-8H,9-11,15H2,1-3H3
• InChIKey: NFGJZHRLYRSRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-aminoethyl)-N-benzylcarbamate
• IUPAC Traditional name: tert-butyl N-(2-aminoethyl)-N-benzylcarbamate
• Synonyms: (2-Aminoethyl)-benzyl carbamic acid tert-butyl ester; (2-Aminoethyl)benzyl carbamic acid tert-butyl ester; tert-Butyl (2-aminoethyl)benzylcarbamate

Database IDs

• CAS Number: 152193-00-5
• MDL Number: MFCD06245501
• PubChem SID: 160978314
• PubChem CID: 2760958

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9218776
• LogD (pH = 7.4): 0.28003013
• Log P: 2.017804
• Molar Refractivity: 72.2509 cm^3
• Polarizability: 28.484404 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%