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

C14H21N5 — CID 104716781

IUPAC2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
SMILESCN1CCN(C)C(CNc2cccc(C#N)c2N)C1
InChIInChI=1S/C14H21N5/c1-18-6-7-19(2)12(10-18)9-17-13-5-3-4-11(8-15)14(13)16/h3-5,12,17H,6-7,9-10,16H2,1-2H3
InChIKeyOBHKCLBSJWMCKC-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.80
Rot. Bonds3

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

2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile (PubChem CID 104716781) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
PubChem CID104716781
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
SMILESCN1CCN(C)C(CNc2cccc(C#N)c2N)C1
InChIInChI=1S/C14H21N5/c1-18-6-7-19(2)12(10-18)9-17-13-5-3-4-11(8-15)14(13)16/h3-5,12,17H,6-7,9-10,16H2,1-2H3
InChIKeyOBHKCLBSJWMCKC-UHFFFAOYSA-N
XLogP0.80
TPSA68.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(1-methylpiperidin-2-yl)methylamino]benzonitrile
CID 104716575
3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-4-carbonitrile
CID 114287604
2-amino-3-(cyclobutylmethylamino)benzonitrile
CID 104716296
3-[[(1,4-dimethylpiperazin-2-yl)methylamino]methyl]-2-fluorobenzonitrile
CID 107114601
3-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridazine-4-carbonitrile
CID 80509844
3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
CID 63899175
2-amino-3-[(4-ethylmorpholin-2-yl)methylamino]benzonitrile
CID 114399276
6-N-[(1,4-dimethylpiperazin-2-yl)methyl]pyridine-2,6-diamine
CID 80647172
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677
2-bromo-1-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzene-1,4-diamine
CID 63897227
2-[(1,4-dimethylpiperazin-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 63898603
6-[(1,4-dimethylpiperazin-2-yl)methylamino]pyridine-3-carbonitrile
CID 63896552

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile?
The IUPAC name of 2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile (CID 104716781) is 2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile is CN1CCN(C)C(CNc2cccc(C#N)c2N)C1.
What is the InChIKey of 2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile?
The InChIKey is OBHKCLBSJWMCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-18-6-7-19(2)12(10-18)9-17-13-5-3-4-11(8-15)14(13)16/h3-5,12,17H,6-7,9-10,16H2,1-2H3.
What are the key properties of 2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile?
2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile has a molecular weight of 259.36 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 104716781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).