3-(N,4-dimethylanilino)butanenitrile

C12H16N2 — CID 82111722

IUPAC3-(N,4-dimethylanilino)butanenitrile
SMILESCc1ccc(N(C)C(C)CC#N)cc1
InChIInChI=1S/C12H16N2/c1-10-4-6-12(7-5-10)14(3)11(2)8-9-13/h4-7,11H,8H2,1-3H3
InChIKeyWJLUSARXDXEKFU-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.73
Rot. Bonds3

About 3-(N,4-dimethylanilino)butanenitrile

3-(N,4-dimethylanilino)butanenitrile (PubChem CID 82111722) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-(N,4-dimethylanilino)butanenitrile.

Molecular Properties

Compound Name3-(N,4-dimethylanilino)butanenitrile
PubChem CID82111722
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-(N,4-dimethylanilino)butanenitrile
SMILESCc1ccc(N(C)C(C)CC#N)cc1
InChIInChI=1S/C12H16N2/c1-10-4-6-12(7-5-10)14(3)11(2)8-9-13/h4-7,11H,8H2,1-3H3
InChIKeyWJLUSARXDXEKFU-UHFFFAOYSA-N
XLogP2.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile
CID 63369284
3-[4-(1-aminoethyl)-N-methylanilino]butanenitrile
CID 63223161
3-(4-formyl-N,3-dimethylanilino)butanenitrile
CID 63223070
3-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776
3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile
CID 63225261
3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile
CID 55232164
3-[(5-bromo-3-pyridinyl)-methylamino]butanenitrile
CID 104531758
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
3-[methyl-[6-[1-(methylamino)propyl]-3-pyridinyl]amino]butanenitrile
CID 112584427
3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706
3-(3-ethoxy-N-methyl-4-nitroanilino)butanenitrile
CID 63672083
3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
CID 79073009

Frequently Asked Questions

What is the IUPAC name of 3-(N,4-dimethylanilino)butanenitrile?
The IUPAC name of 3-(N,4-dimethylanilino)butanenitrile (CID 82111722) is 3-(N,4-dimethylanilino)butanenitrile.
What is the SMILES notation for 3-(N,4-dimethylanilino)butanenitrile?
The canonical SMILES for 3-(N,4-dimethylanilino)butanenitrile is Cc1ccc(N(C)C(C)CC#N)cc1.
What is the InChIKey of 3-(N,4-dimethylanilino)butanenitrile?
The InChIKey is WJLUSARXDXEKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-10-4-6-12(7-5-10)14(3)11(2)8-9-13/h4-7,11H,8H2,1-3H3.
What are the key properties of 3-(N,4-dimethylanilino)butanenitrile?
3-(N,4-dimethylanilino)butanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N,4-dimethylanilino)butanenitrile is sourced from PubChem (CID 82111722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).