2-[4-(dimethylamino)phenyl]butanenitrile

C12H16N2 — CID 83684528

IUPAC2-[4-(dimethylamino)phenyl]butanenitrile
SMILESCCC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H16N2/c1-4-10(9-13)11-5-7-12(8-6-11)14(2)3/h5-8,10H,4H2,1-3H3
InChIKeyGLDBKOMRIKFBDF-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.77
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]butanenitrile

2-[4-(dimethylamino)phenyl]butanenitrile (PubChem CID 83684528) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]butanenitrile.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]butanenitrile
PubChem CID83684528
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-[4-(dimethylamino)phenyl]butanenitrile
SMILESCCC(C#N)c1ccc(N(C)C)cc1
InChIInChI=1S/C12H16N2/c1-4-10(9-13)11-5-7-12(8-6-11)14(2)3/h5-8,10H,4H2,1-3H3
InChIKeyGLDBKOMRIKFBDF-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
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

2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
N-butan-2-yl-3-cyano-3-[4-(dimethylamino)phenyl]propanamide
CID 165350981
2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
ethane;2-phenylbutanenitrile
CID 91343198
2-[4-(trifluoromethyl)phenyl]butanenitrile
CID 66855883
2-(4-ethenylphenyl)butanenitrile
CID 19430002
2-[2-[[cyano-[4-(dimethylamino)phenyl]methyl]amino]ethylamino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 4253042
3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile
CID 82139818
N-[cyano-[4-(dimethylamino)phenyl]methyl]propanamide
CID 82115840
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]butanenitrile?
The IUPAC name of 2-[4-(dimethylamino)phenyl]butanenitrile (CID 83684528) is 2-[4-(dimethylamino)phenyl]butanenitrile.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]butanenitrile?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]butanenitrile is CCC(C#N)c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]butanenitrile?
The InChIKey is GLDBKOMRIKFBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-10(9-13)11-5-7-12(8-6-11)14(2)3/h5-8,10H,4H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]butanenitrile?
2-[4-(dimethylamino)phenyl]butanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]butanenitrile is sourced from PubChem (CID 83684528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).