2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile

C16H24N4 — CID 63028279

IUPAC2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
SMILESCc1cccc(N2CCN(CCC(N)C#N)CC2)c1C
InChIInChI=1S/C16H24N4/c1-13-4-3-5-16(14(13)2)20-10-8-19(9-11-20)7-6-15(18)12-17/h3-5,15H,6-11,18H2,1-2H3
InChIKeyZTFWVSXWLSGAFJ-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.67
Rot. Bonds4

About 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile

2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile (PubChem CID 63028279) has the molecular formula C16H24N4 and a molecular weight of 272.40 g/mol. Its IUPAC name is 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
PubChem CID63028279
Molecular FormulaC16H24N4
Molecular Weight272.40 g/mol
Exact Mass272.20
IUPAC Name2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
SMILESCc1cccc(N2CCN(CCC(N)C#N)CC2)c1C
InChIInChI=1S/C16H24N4/c1-13-4-3-5-16(14(13)2)20-10-8-19(9-11-20)7-6-15(18)12-17/h3-5,15H,6-11,18H2,1-2H3
InChIKeyZTFWVSXWLSGAFJ-UHFFFAOYSA-N
XLogP1.67
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile
CID 11107993
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanoic acid
CID 63028507
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-ethylbutan-1-amine
CID 81084496
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-amine
CID 22689441
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethoxy]ethanol
CID 61071831
1-amino-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 43245851
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-methylpentan-1-amine
CID 104681822
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanehydrazide
CID 63570945
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 66454764
1-(2,3-dimethylphenyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 163344961
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-methylpropan-2-amine
CID 55135743

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile (CID 63028279) is 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile is Cc1cccc(N2CCN(CCC(N)C#N)CC2)c1C.
What is the InChIKey of 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile?
The InChIKey is ZTFWVSXWLSGAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4/c1-13-4-3-5-16(14(13)2)20-10-8-19(9-11-20)7-6-15(18)12-17/h3-5,15H,6-11,18H2,1-2H3.
What are the key properties of 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile?
2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile has a molecular weight of 272.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 63028279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).