tert-butyl N-[(3-aminophenyl)methyl]-N-ethylcarbamate

• ChemBase ID: 256822
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: C(=O)(N(Cc1cc(N)ccc1)CC)OC(C)(C)C
• Canonical SMILES: CCN(C(=O)OC(C)(C)C)Cc1cccc(c1)N
• InChI: InChI=1S/C14H22N2O2/c1-5-16(13(17)18-14(2,3)4)10-11-7-6-8-12(15)9-11/h6-9H,5,10,15H2,1-4H3
• InChIKey: VAOXZCDQZZNIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3-aminophenyl)methyl]-N-ethylcarbamate
• IUPAC Traditional name: tert-butyl N-[(3-aminophenyl)methyl]-N-ethylcarbamate
• Synonyms: tert-butyl 3-aminobenzyl(ethyl)carbamate

Database IDs

• MDL Number: MFCD11099488
• PubChem SID: 164312732
• PubChem CID: 22401335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3175366
• LogD (pH = 7.4): 2.342344
• Log P: 2.3426697
• Molar Refractivity: 73.7501 cm^3
• Polarizability: 28.096607 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.745

Product Information

• Purity: 95%