4-chloro-N-(4-cyano-2-methylphenyl)butanamide

C12H13ClN2O — CID 25155549

IUPAC4-chloro-N-(4-cyano-2-methylphenyl)butanamide
SMILESCc1cc(C#N)ccc1NC(=O)CCCCl
InChIInChI=1S/C12H13ClN2O/c1-9-7-10(8-14)4-5-11(9)15-12(16)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyIOZFEYOTRBQMQH-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.82
Rot. Bonds4

About 4-chloro-N-(4-cyano-2-methylphenyl)butanamide

4-chloro-N-(4-cyano-2-methylphenyl)butanamide (PubChem CID 25155549) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-chloro-N-(4-cyano-2-methylphenyl)butanamide.

Molecular Properties

Compound Name4-chloro-N-(4-cyano-2-methylphenyl)butanamide
PubChem CID25155549
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-chloro-N-(4-cyano-2-methylphenyl)butanamide
SMILESCc1cc(C#N)ccc1NC(=O)CCCCl
InChIInChI=1S/C12H13ClN2O/c1-9-7-10(8-14)4-5-11(9)15-12(16)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,15,16)
InChIKeyIOZFEYOTRBQMQH-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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-(3-hydroxy-2,4-dimethylphenyl)butanamide
CID 63307779
N-(2-bromo-4-cyanophenyl)-4-hydroxybutanamide
CID 79200804
N-(4-acetamido-3-methylphenyl)-5-chloropentanamide
CID 43696544
N-(5-bromo-2-methylphenyl)-4-chlorobutanamide
CID 63307861
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
7-(4-cyano-2-methylanilino)heptanoic acid
CID 54934556
2-(2-chloro-4-cyanoanilino)-N-(2-methylphenyl)acetamide
CID 103792073
N-(4-cyano-2-methylphenyl)oxirane-2-carboxamide
CID 155732307
3-chloro-N-(4-ethoxy-2-methylphenyl)propanamide
CID 60933888
4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 63307623
4-amino-N-[4-cyano-2-(trifluoromethyl)phenyl]butanamide
CID 43703864
4-(ethoxyamino)-3-methylbenzonitrile
CID 123976068

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-cyano-2-methylphenyl)butanamide?
The IUPAC name of 4-chloro-N-(4-cyano-2-methylphenyl)butanamide (CID 25155549) is 4-chloro-N-(4-cyano-2-methylphenyl)butanamide.
What is the SMILES notation for 4-chloro-N-(4-cyano-2-methylphenyl)butanamide?
The canonical SMILES for 4-chloro-N-(4-cyano-2-methylphenyl)butanamide is Cc1cc(C#N)ccc1NC(=O)CCCCl.
What is the InChIKey of 4-chloro-N-(4-cyano-2-methylphenyl)butanamide?
The InChIKey is IOZFEYOTRBQMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-9-7-10(8-14)4-5-11(9)15-12(16)3-2-6-13/h4-5,7H,2-3,6H2,1H3,(H,15,16).
What are the key properties of 4-chloro-N-(4-cyano-2-methylphenyl)butanamide?
4-chloro-N-(4-cyano-2-methylphenyl)butanamide has a molecular weight of 236.70 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-cyano-2-methylphenyl)butanamide is sourced from PubChem (CID 25155549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).