tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate

• ChemBase ID: 309232
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: C(=O)(N1CCC(O)(CN)CCC1)OC(C)(C)C
• Canonical SMILES: NCC1(O)CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-7-4-5-12(16,9-13)6-8-14/h16H,4-9,13H2,1-3H3
• InChIKey: IXTYMZYBENRBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
• Synonyms: tert-butyl 4-(aminomethyl)-4-hydroxy-1-azepanecarboxylate

Database IDs

• CAS Number: 1308384-29-3
• MDL Number: MFCD18917060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9175732
• LogD (pH = 7.4): -1.8578627
• Log P: 0.052521754
• Molar Refractivity: 65.8968 cm^3
• Polarizability: 26.169937 Å^3
• Polar Surface Area: 75.79 Å^2