4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide

C12H13ClN2O2 — CID 113277276

IUPAC4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1cccc(Cl)c1C#N
InChIInChI=1S/C12H13ClN2O2/c1-15-12(16)6-3-7-17-11-5-2-4-10(13)9(11)8-14/h2,4-5H,3,6-7H2,1H3,(H,15,16)
InChIKeyFYPPEOUVJOOIFM-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.12
Rot. Bonds5

About 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide

4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide (PubChem CID 113277276) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide.

Molecular Properties

Compound Name4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide
PubChem CID113277276
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1cccc(Cl)c1C#N
InChIInChI=1S/C12H13ClN2O2/c1-15-12(16)6-3-7-17-11-5-2-4-10(13)9(11)8-14/h2,4-5H,3,6-7H2,1H3,(H,15,16)
InChIKeyFYPPEOUVJOOIFM-UHFFFAOYSA-N
XLogP2.12
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-hexoxybenzonitrile
CID 63513082
2-chloro-6-(2-chloroethoxy)benzonitrile
CID 130564225
2-chloro-6-(3-ethoxypropoxy)benzonitrile
CID 79032993
2-chloro-6-(2-ethylsulfonylethoxy)benzonitrile
CID 113277263
2-chloro-6-(3-methoxy-2-oxopropoxy)benzonitrile
CID 107508195
3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
CID 106915465
3-(2-cyanophenoxy)-N-methylpropanamide
CID 62326067
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
4-(2-chloro-6-formylphenoxy)-N-methylbutanamide
CID 112611484
2-(3-chloro-2-cyanophenoxy)-N-(4-chlorophenyl)acetamide
CID 79031984
2-chloro-6-[2-(2-chlorophenyl)-2-oxoethoxy]benzonitrile
CID 114323691
4-[2-chloro-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63889885

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide?
The IUPAC name of 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide (CID 113277276) is 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide.
What is the SMILES notation for 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide?
The canonical SMILES for 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide is CNC(=O)CCCOc1cccc(Cl)c1C#N.
What is the InChIKey of 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide?
The InChIKey is FYPPEOUVJOOIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-15-12(16)6-3-7-17-11-5-2-4-10(13)9(11)8-14/h2,4-5H,3,6-7H2,1H3,(H,15,16).
What are the key properties of 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide?
4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide has a molecular weight of 252.70 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide is sourced from PubChem (CID 113277276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).