N-[(4-pentylphenyl)methylidene]hydroxylamine

• ChemBase ID: 79988
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N(=C\c1ccc(cc1)CCCCC)/O
• Canonical SMILES: CCCCCc1ccc(cc1)/C=N/O
• InChI: InChI=1S/C12H17NO/c1-2-3-4-5-11-6-8-12(9-7-11)10-13-14/h6-10,14H,2-5H2,1H3
• InChIKey: RWRBIFAHYUXCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-pentylphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(4-pentylphenyl)methylidene]hydroxylamine
• Synonyms: 4-pentylbenzaldehyde oxime

Database IDs

• CAS Number: 175136-45-5
• MDL Number: MFCD00673158
• PubChem SID: 162044751
• PubChem CID: 9582126

CALCULATED PROPERTIES

• Acid pKa: 8.998074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9851546
• LogD (pH = 7.4): 3.976079
• Log P: 3.986924
• Molar Refractivity: 59.9089 cm^3
• Polarizability: 22.719894 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true