pentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-ylmethanamine

• ChemBase ID: 236097
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: C12C3C4C5C(C1CC5C2C4)C3CN
• Canonical SMILES: NCC1C2C3C4C1C1C2CC3C1C4
• InChI: InChI=1S/C12H17N/c13-3-8-11-6-1-4-5-2-7(9(4)11)12(8)10(5)6/h4-12H,1-3,13H2
• InChIKey: WJJWDLWTZLFPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20264537
• PubChem SID: 164292007
• PubChem CID: 71755637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.427559
• LogD (pH = 7.4): -2.0059843
• Log P: 0.5963676
• Molar Refractivity: 51.0408 cm^3
• Polarizability: 20.722275 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.385

Product Information

• Purity: 95%