tert-butyl N-{[(1r,4r)-4-(aminomethyl)cyclohexyl]methyl}carbamate

• ChemBase ID: 287478
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: O=C(OC(C)(C)C)NC[C@H]1CC[C@H](CN)CC1
• Canonical SMILES: NC[C@@H]1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-11-6-4-10(8-14)5-7-11/h10-11H,4-9,14H2,1-3H3,(H,15,16)/t10-,11-
• InChIKey: NYXOBVVHJZENCO-XYPYZODXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(1r,4r)-4-(aminomethyl)cyclohexyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[(1r,4r)-4-(aminomethyl)cyclohexyl]methyl}carbamate
• Synonyms: trans-L-4-(Boc-Aminomethyl)cyclohexane methanamine

Database IDs

• CAS Number: 166168-16-7
• PubChem SID: 180673009
• PubChem CID: 2756046

CALCULATED PROPERTIES

• Acid pKa: 15.983398
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2219552
• LogD (pH = 7.4): -0.8110403
• Log P: 1.8023342
• Molar Refractivity: 68.5946 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%