N-(propan-2-yl)pentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine

• ChemBase ID: 235329
• Molecular Formular: C14H21N
• Molecular Mass: 203.32324
• Monoisotopic Mass: 203.16739968
• SMILES: C12C3C4C5C(C1CC5C2C4)C3NC(C)C
• Canonical SMILES: CC(NC1C2C3C4C1C1C2CC3C1C4)C
• InChI: InChI=1S/C14H21N/c1-5(2)15-14-12-8-3-6-7-4-9(10(6)12)13(14)11(7)8/h5-15H,3-4H2,1-2H3
• InChIKey: QTOODEBDJJCURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196386
• PubChem SID: 164291239
• PubChem CID: 71755488

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5966517
• LogD (pH = 7.4): -1.4548302
• Log P: 1.6432257
• Molar Refractivity: 60.098 cm^3
• Polarizability: 24.412893 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.75

Product Information

• Purity: 95%