3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile

C14H19ClN4 — CID 63899175

IUPAC3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
SMILESCN1CCN(C)C(CNc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H19ClN4/c1-18-5-6-19(2)12(10-18)9-17-14-4-3-11(8-16)7-13(14)15/h3-4,7,12,17H,5-6,9-10H2,1-2H3
InChIKeyJPCHMUAFFYSDMU-UHFFFAOYSA-N
MW278.79 g/mol
LogP1.87
Rot. Bonds3

About 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile

3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile (PubChem CID 63899175) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
PubChem CID63899175
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
SMILESCN1CCN(C)C(CNc2ccc(C#N)cc2Cl)C1
InChIInChI=1S/C14H19ClN4/c1-18-5-6-19(2)12(10-18)9-17-14-4-3-11(8-16)7-13(14)15/h3-4,7,12,17H,5-6,9-10H2,1-2H3
InChIKeyJPCHMUAFFYSDMU-UHFFFAOYSA-N
XLogP1.87
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-3-carbonitrile
CID 63896552
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374
2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
CID 63897227
2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
CID 104716781
3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile
CID 114287604
4-methyl-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 62658328
2-(difluoromethyl)-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
CID 63896312
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile
CID 80509844
3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile
CID 114147400
3-chloro-4-[(1,5-dimethylpyrrolidin-3-yl)amino]benzonitrile
CID 114003381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile (CID 63899175) is 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile is CN1CCN(C)C(CNc2ccc(C#N)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile?
The InChIKey is JPCHMUAFFYSDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-18-5-6-19(2)12(10-18)9-17-14-4-3-11(8-16)7-13(14)15/h3-4,7,12,17H,5-6,9-10H2,1-2H3.
What are the key properties of 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile?
3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile has a molecular weight of 278.79 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 63899175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).