3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide

C12H13ClN2O — CID 43698287

IUPAC3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
SMILESCC(NC(=O)CCCl)c1ccc(C#N)cc1
InChIInChI=1S/C12H13ClN2O/c1-9(15-12(16)6-7-13)11-4-2-10(8-14)3-5-11/h2-5,9H,6-7H2,1H3,(H,15,16)
InChIKeyIVEDJZXMLXJQQI-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.36
Rot. Bonds4

About 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide

3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide (PubChem CID 43698287) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
PubChem CID43698287
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
SMILESCC(NC(=O)CCCl)c1ccc(C#N)cc1
InChIInChI=1S/C12H13ClN2O/c1-9(15-12(16)6-7-13)11-4-2-10(8-14)3-5-11/h2-5,9H,6-7H2,1H3,(H,15,16)
InChIKeyIVEDJZXMLXJQQI-UHFFFAOYSA-N
XLogP2.36
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.36
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

4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 63307623
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
N-[1-(4-cyanophenyl)ethyl]octanamide
CID 134035112
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
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
2-(4-cyanophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 62403132
N-[1-(4-cyanophenyl)ethyl]-3-piperidin-4-ylpropanamide
CID 62212277
N-[1-(4-cyanophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958173
5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62932844
N-[1-(4-cyanophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79286223
4-(4-acetylphenoxy)-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 134035078

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide?
The IUPAC name of 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide (CID 43698287) is 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide is CC(NC(=O)CCCl)c1ccc(C#N)cc1.
What is the InChIKey of 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide?
The InChIKey is IVEDJZXMLXJQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-9(15-12(16)6-7-13)11-4-2-10(8-14)3-5-11/h2-5,9H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide?
3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide has a molecular weight of 236.70 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide is sourced from PubChem (CID 43698287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).