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

• ChemBase ID: 235332
• Molecular Formular: C14H21N
• Molecular Mass: 203.32324
• Monoisotopic Mass: 203.16739968
• SMILES: C12C3C4C5C(C1CC5C2C4)C3NCCC
• Canonical SMILES: CCCNC1C2C3C4C1C1C2CC3C1C4
• InChI: InChI=1S/C14H21N/c1-2-3-15-14-12-8-4-6-7-5-9(10(6)12)13(14)11(7)8/h6-15H,2-5H2,1H3
• InChIKey: VIXRJJYDTBXKKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196388
• PubChem SID: 164291242
• PubChem CID: 71755491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4910678
• LogD (pH = 7.4): -1.3702074
• Log P: 1.749173
• Molar Refractivity: 60.2032 cm^3
• Polarizability: 24.412893 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.97

Product Information

• Purity: 95%