N-[(1S,8S,9E)-1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene]hydroxylamine

• ChemBase ID: 185592
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: [C@]12(/C(=N/O)/[C@@H]3CN(C2)CCN(C1)C3)Cc1ccccc1
• Canonical SMILES: O/N=C/1\[C@@H]2CN3C[C@]1(CN(C2)CC3)Cc1ccccc1
• InChI: InChI=1S/C16H21N3O/c20-17-15-14-9-18-6-7-19(10-14)12-16(15,11-18)8-13-4-2-1-3-5-13/h1-5,14,20H,6-12H2/b17-15+/t14-,16+
• InChIKey: UEFUIEZXDLTNPY-KPCNIRHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,8S,9E)-1-benzyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1S,3S,8S,9E)-1-benzyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164241502
• PubChem CID: 6921515

CALCULATED PROPERTIES

• Acid pKa: 11.241323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3231341
• LogD (pH = 7.4): 0.32474315
• Log P: 1.8972285
• Molar Refractivity: 79.6771 cm^3
• Polarizability: 30.956917 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds