4-(4-cyanoanilino)-N,N-dimethylbutanamide

C13H17N3O — CID 54983863

IUPAC4-(4-cyanoanilino)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-16(2)13(17)4-3-9-15-12-7-5-11(10-14)6-8-12/h5-8,15H,3-4,9H2,1-2H3
InChIKeyLFAOTHNLPVSSJN-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.84
Rot. Bonds5

About 4-(4-cyanoanilino)-N,N-dimethylbutanamide

4-(4-cyanoanilino)-N,N-dimethylbutanamide (PubChem CID 54983863) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(4-cyanoanilino)-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(4-cyanoanilino)-N,N-dimethylbutanamide
PubChem CID54983863
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-(4-cyanoanilino)-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCNc1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-16(2)13(17)4-3-9-15-12-7-5-11(10-14)6-8-12/h5-8,15H,3-4,9H2,1-2H3
InChIKeyLFAOTHNLPVSSJN-UHFFFAOYSA-N
XLogP1.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 65484163
3-(4-cyanoanilino)-N,N-diethylpropanamide
CID 54936059
methyl 3-(4-cyanoanilino)propanoate
CID 43243076
3-(4-cyanoanilino)-N-methylpropanamide
CID 60967721
3-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 109016336
N-[2-(4-cyanoanilino)ethyl]acetamide
CID 43401184
N-tert-butyl-3-(4-cyanoanilino)propanamide
CID 109031416
3-[1-(4-cyanophenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934619
4-(decylamino)benzonitrile
CID 23349332
4-(4-hydroxypentylamino)benzonitrile
CID 107269238
4-(3-cyanopropylamino)benzonitrile
CID 28582716
3-(4-acetamidoanilino)-N-(4-cyanophenyl)propanamide
CID 109041283

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanoanilino)-N,N-dimethylbutanamide?
The IUPAC name of 4-(4-cyanoanilino)-N,N-dimethylbutanamide (CID 54983863) is 4-(4-cyanoanilino)-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(4-cyanoanilino)-N,N-dimethylbutanamide?
The canonical SMILES for 4-(4-cyanoanilino)-N,N-dimethylbutanamide is CN(C)C(=O)CCCNc1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanoanilino)-N,N-dimethylbutanamide?
The InChIKey is LFAOTHNLPVSSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-16(2)13(17)4-3-9-15-12-7-5-11(10-14)6-8-12/h5-8,15H,3-4,9H2,1-2H3.
What are the key properties of 4-(4-cyanoanilino)-N,N-dimethylbutanamide?
4-(4-cyanoanilino)-N,N-dimethylbutanamide has a molecular weight of 231.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanoanilino)-N,N-dimethylbutanamide is sourced from PubChem (CID 54983863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).