3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile

C14H17ClN2O — CID 114844199

IUPAC3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1cc(Cl)ccc1C=O
InChIInChI=1S/C14H17ClN2O/c1-11(2)9-17(7-3-6-16)14-8-13(15)5-4-12(14)10-18/h4-5,8,10-11H,3,7,9H2,1-2H3
InChIKeyQRQCJDUJCSFHQI-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.53
Rot. Bonds6

About 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile

3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile (PubChem CID 114844199) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile
PubChem CID114844199
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile
SMILESCC(C)CN(CCC#N)c1cc(Cl)ccc1C=O
InChIInChI=1S/C14H17ClN2O/c1-11(2)9-17(7-3-6-16)14-8-13(15)5-4-12(14)10-18/h4-5,8,10-11H,3,7,9H2,1-2H3
InChIKeyQRQCJDUJCSFHQI-UHFFFAOYSA-N
XLogP3.53
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile
CID 114846568
4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
4-chloro-2-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114844073
3-[4-formyl-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 60661522
2-[bis(2-methylpropyl)amino]-4-bromobenzaldehyde
CID 63534448
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
4-chloro-2-[cyclopentyl(3-methylbutyl)amino]benzaldehyde
CID 114844447
4-chloro-2-[3-(dimethylamino)propyl-ethylamino]benzaldehyde
CID 102994578
3-[2-[2-cyanoethyl(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76917421
3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
CID 63368817
4-chloro-2-[propyl(2,2,2-trifluoroethyl)amino]benzaldehyde
CID 114844194
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile?
The IUPAC name of 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile (CID 114844199) is 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile.
What is the SMILES notation for 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile?
The canonical SMILES for 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile is CC(C)CN(CCC#N)c1cc(Cl)ccc1C=O.
What is the InChIKey of 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile?
The InChIKey is QRQCJDUJCSFHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-11(2)9-17(7-3-6-16)14-8-13(15)5-4-12(14)10-18/h4-5,8,10-11H,3,7,9H2,1-2H3.
What are the key properties of 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile?
3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile has a molecular weight of 264.76 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-formyl-N-(2-methylpropyl)anilino]propanenitrile is sourced from PubChem (CID 114844199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).