5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile

C15H16ClN3O — CID 133347600

IUPAC5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
SMILESCc1noc(C)c1CCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C15H16ClN3O/c1-10-14(11(2)20-19-10)4-3-7-18-15-6-5-13(16)8-12(15)9-17/h5-6,8,18H,3-4,7H2,1-2H3
InChIKeySQKYXQZJZXTEOT-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.86
Rot. Bonds5

About 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile

5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile (PubChem CID 133347600) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
PubChem CID133347600
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
SMILESCc1noc(C)c1CCCNc1ccc(Cl)cc1C#N
InChIInChI=1S/C15H16ClN3O/c1-10-14(11(2)20-19-10)4-3-7-18-15-6-5-13(16)8-12(15)9-17/h5-6,8,18H,3-4,7H2,1-2H3
InChIKeySQKYXQZJZXTEOT-UHFFFAOYSA-N
XLogP3.86
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
CID 133347580
7-chloro-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]quinolin-4-amine
CID 133347532
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
CID 107927620
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3,5-difluorobenzonitrile
CID 133347589
5-chloro-2-[3-(1-methylpyrazol-4-yl)propylamino]benzonitrile
CID 133286162
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
2-bromo-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-4-nitroaniline
CID 133347618
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile (CID 133347600) is 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile is Cc1noc(C)c1CCCNc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile?
The InChIKey is SQKYXQZJZXTEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-10-14(11(2)20-19-10)4-3-7-18-15-6-5-13(16)8-12(15)9-17/h5-6,8,18H,3-4,7H2,1-2H3.
What are the key properties of 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile?
5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile has a molecular weight of 289.77 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile is sourced from PubChem (CID 133347600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).