N-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine

• ChemBase ID: 235326
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: C12C3C4C5C(C1CC5C2C4)C3NC
• Canonical SMILES: CNC1C2C3C4C1C1C2CC3C1C4
• InChI: InChI=1S/C12H17N/c1-13-12-10-6-2-4-5-3-7(8(4)10)11(12)9(5)6/h4-13H,2-3H2,1H3
• InChIKey: IZBOSKRPGVFJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecan-4-amine
• IUPAC Traditional name: N-methylpentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecan-4-amine
• Synonyms: N-methylpentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-amine

Database IDs

• MDL Number: MFCD22196384
• PubChem SID: 164291236
• PubChem CID: 71755486

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3690803
• LogD (pH = 7.4): -2.1766818
• Log P: 0.8698427
• Molar Refractivity: 50.9306 cm^3
• Polarizability: 20.722275 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.912

Product Information

• Purity: 95%