4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride

C12H15ClN2O — CID 173373217

IUPAC4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
SMILESCC(C(=O)c1ccc(C#N)cc1)N(C)C.Cl
InChIInChI=1S/C12H14N2O.ClH/c1-9(14(2)3)12(15)11-6-4-10(8-13)5-7-11;/h4-7,9H,1-3H3;1H
InChIKeyXSEWLDMYXDYIBP-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.11
Rot. Bonds3

About 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride

4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride (PubChem CID 173373217) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
PubChem CID173373217
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
SMILESCC(C(=O)c1ccc(C#N)cc1)N(C)C.Cl
InChIInChI=1S/C12H14N2O.ClH/c1-9(14(2)3)12(15)11-6-4-10(8-13)5-7-11;/h4-7,9H,1-3H3;1H
InChIKeyXSEWLDMYXDYIBP-UHFFFAOYSA-N
XLogP2.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromopropanoyl)benzonitrile
CID 22563379
2,3-bis(4-cyanobenzoyl)butanedioic acid
CID 101374827
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
4-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7818685
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661
4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670579
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
4-cyano-N-(2-cyanopropyl)-N-methylbenzamide
CID 47205390
4-(2-hydroxy-2-methylpropanoyl)benzonitrile
CID 13026809
2-(4-cyanophenoxy)-N,N-dimethylpropanamide
CID 17400502

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride (CID 173373217) is 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride is CC(C(=O)c1ccc(C#N)cc1)N(C)C.Cl.
What is the InChIKey of 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride?
The InChIKey is XSEWLDMYXDYIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O.ClH/c1-9(14(2)3)12(15)11-6-4-10(8-13)5-7-11;/h4-7,9H,1-3H3;1H.
What are the key properties of 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride?
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride has a molecular weight of 238.72 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride is sourced from PubChem (CID 173373217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).