4-(5-{[(cyclopropylmethyl)(propyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride

• ChemBase ID: 33480
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: n1c(noc1CN(CC1CC1)CCC)c1ccc(C=O)cc1.Cl
• Canonical SMILES: CCCN(Cc1onc(n1)c1ccc(cc1)C=O)CC1CC1.Cl
• InChI: InChI=1S/C17H21N3O2.ClH/c1-2-9-20(10-13-3-4-13)11-16-18-17(19-22-16)15-7-5-14(12-21)6-8-15;/h5-8,12-13H,2-4,9-11H2,1H3;1H
• InChIKey: BIPVXVLYZPDEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[(cyclopropylmethyl)(propyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• IUPAC Traditional name: 4-(5-{[(cyclopropylmethyl)(propyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• Synonyms: 4-(5-{[(Cyclopropylmethyl)(propyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD12026821
• PubChem SID: 160996787
• PubChem CID: 46736919

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3771751
• LogD (pH = 7.4): 3.0842354
• Log P: 3.5515604
• Molar Refractivity: 97.7535 cm^3
• Polarizability: 33.137104 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false