(1R,5S,6S)-N,N-dibenzyl-3-azabicyclo[3.1.0]hexan-6-amine

• ChemBase ID: 63256
• Molecular Formular: C19H22N2
• Molecular Mass: 278.39138
• Monoisotopic Mass: 278.17829871
• SMILES: [C@H]12[C@H]([C@@H]1N(Cc1ccccc1)Cc1ccccc1)CNC2
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C19H22N2/c1-3-7-15(8-4-1)13-21(14-16-9-5-2-6-10-16)19-17-11-20-12-18(17)19/h1-10,17-20H,11-14H2/t17-,18+,19+
• InChIKey: KDGSINLHKLATBU-BWTSREIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-N,N-dibenzyl-3-azabicyclo[3.1.0]hexan-6-amine
• IUPAC Traditional name: (1R,5S,6S)-N,N-dibenzyl-3-azabicyclo[3.1.0]hexan-6-amine
• Synonyms: 3-Azabicyclo[3.1.0]hexan-6-amine, N,N-bis(phenylmethyl)-, (1a,5a,6a)- (9CI)

Database IDs

• CAS Number: 210482-10-3
• MDL Number: MFCD16556173
• PubChem SID: 162028995
• PubChem CID: 10912863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.21132
• LogD (pH = 7.4): -0.4879191
• Log P: 2.8886578
• Molar Refractivity: 87.1983 cm^3
• Polarizability: 34.495853 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%