4-(4-ethoxyanilino)butanenitrile

C12H16N2O — CID 28569601

IUPAC4-(4-ethoxyanilino)butanenitrile
SMILESCCOc1ccc(NCCCC#N)cc1
InChIInChI=1S/C12H16N2O/c1-2-15-12-7-5-11(6-8-12)14-10-4-3-9-13/h5-8,14H,2-4,10H2,1H3
InChIKeyCQQBIDRENKLFOY-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.80
Rot. Bonds6

About 4-(4-ethoxyanilino)butanenitrile

4-(4-ethoxyanilino)butanenitrile (PubChem CID 28569601) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(4-ethoxyanilino)butanenitrile.

Molecular Properties

Compound Name4-(4-ethoxyanilino)butanenitrile
PubChem CID28569601
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-(4-ethoxyanilino)butanenitrile
SMILESCCOc1ccc(NCCCC#N)cc1
InChIInChI=1S/C12H16N2O/c1-2-15-12-7-5-11(6-8-12)14-10-4-3-9-13/h5-8,14H,2-4,10H2,1H3
InChIKeyCQQBIDRENKLFOY-UHFFFAOYSA-N
XLogP2.80
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyanopropylamino)benzonitrile
CID 28582716
4-(3-chloro-4-ethoxyanilino)butanenitrile
CID 115231438
4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65176310
4-(4-propylanilino)butanenitrile
CID 43216271
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
4-butoxy-N-butylaniline
CID 15112153
N'-(4-ethoxyphenyl)-N-propylethane-1,2-diamine
CID 54805794
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
N-but-2-ynyl-4-ethoxyaniline
CID 62312314
3-(4-cyanoanilino)-N-(4-ethoxyphenyl)propanamide
CID 109039917
4-ethoxy-N-(3-methylbut-3-enyl)aniline
CID 114471877

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyanilino)butanenitrile?
The IUPAC name of 4-(4-ethoxyanilino)butanenitrile (CID 28569601) is 4-(4-ethoxyanilino)butanenitrile.
What is the SMILES notation for 4-(4-ethoxyanilino)butanenitrile?
The canonical SMILES for 4-(4-ethoxyanilino)butanenitrile is CCOc1ccc(NCCCC#N)cc1.
What is the InChIKey of 4-(4-ethoxyanilino)butanenitrile?
The InChIKey is CQQBIDRENKLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-15-12-7-5-11(6-8-12)14-10-4-3-9-13/h5-8,14H,2-4,10H2,1H3.
What are the key properties of 4-(4-ethoxyanilino)butanenitrile?
4-(4-ethoxyanilino)butanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyanilino)butanenitrile is sourced from PubChem (CID 28569601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).