10-amino-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile

• ChemBase ID: 55902
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: c1(c(c2c(c3c1CCCC3)CCCC2)N)C#N
• Canonical SMILES: N#Cc1c2CCCCc2c2c(c1N)CCCC2
• InChI: InChI=1S/C15H18N2/c16-9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)15(14)17/h1-8,17H2
• InChIKey: YIAIHKYSUCSBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-amino-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile
• IUPAC Traditional name: 10-amino-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile
• Synonyms: 10-Amino-1,2,3,4,5,6,7,8-octahydrophenanthrene-9-carbonitrile

Database IDs

• MDL Number: MFCD02625678
• PubChem SID: 162060665
• PubChem CID: 847783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.903889
• LogD (pH = 7.4): 3.9049115
• Log P: 3.9049244
• Molar Refractivity: 71.4444 cm^3
• Polarizability: 26.271212 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false