4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide

C13H15ClN2O — CID 63307623

IUPAC4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCCl)c1ccc(C#N)cc1
InChIInChI=1S/C13H15ClN2O/c1-10(16-13(17)3-2-8-14)12-6-4-11(9-15)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,16,17)
InChIKeyXUHXZCHICKDMHF-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.75
Rot. Bonds5

About 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide

4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide (PubChem CID 63307623) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide
PubChem CID63307623
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCCl)c1ccc(C#N)cc1
InChIInChI=1S/C13H15ClN2O/c1-10(16-13(17)3-2-8-14)12-6-4-11(9-15)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,16,17)
InChIKeyXUHXZCHICKDMHF-UHFFFAOYSA-N
XLogP2.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
CID 43698287
N-[1-(4-cyanophenyl)ethyl]octanamide
CID 134035112
4-(4-acetylphenoxy)-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 134035078
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
4-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81371294
5-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]pentanamide
CID 81352741
5-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]pentanamide
CID 81356972
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
N-[1-(4-cyanophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79286223
N-[1-(4-chlorophenyl)ethyl]-4-(4-cyano-2-methoxyphenoxy)butanamide
CID 55713615
2-(4-cyanophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 62403132

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide?
The IUPAC name of 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide (CID 63307623) is 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide.
What is the SMILES notation for 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide?
The canonical SMILES for 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide is CC(NC(=O)CCCCl)c1ccc(C#N)cc1.
What is the InChIKey of 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide?
The InChIKey is XUHXZCHICKDMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10(16-13(17)3-2-8-14)12-6-4-11(9-15)5-7-12/h4-7,10H,2-3,8H2,1H3,(H,16,17).
What are the key properties of 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide?
4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide has a molecular weight of 250.73 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide is sourced from PubChem (CID 63307623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).