5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile

C13H18N4O — CID 166710917

IUPAC5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile
SMILESCOc1cc(N2CCN(C)CC2)c(C#N)cc1N
InChIInChI=1S/C13H18N4O/c1-16-3-5-17(6-4-16)12-8-13(18-2)11(15)7-10(12)9-14/h7-8H,3-6,15H2,1-2H3
InChIKeyKZPKKDLMJHLLEI-UHFFFAOYSA-N
MW246.31 g/mol
LogP0.90
Rot. Bonds2

About 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile

5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile (PubChem CID 166710917) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile
PubChem CID166710917
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile
SMILESCOc1cc(N2CCN(C)CC2)c(C#N)cc1N
InChIInChI=1S/C13H18N4O/c1-16-3-5-17(6-4-16)12-8-13(18-2)11(15)7-10(12)9-14/h7-8H,3-6,15H2,1-2H3
InChIKeyKZPKKDLMJHLLEI-UHFFFAOYSA-N
XLogP0.90
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile (CID 166710917) is 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile is COc1cc(N2CCN(C)CC2)c(C#N)cc1N.
What is the InChIKey of 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile?
The InChIKey is KZPKKDLMJHLLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-16-3-5-17(6-4-16)12-8-13(18-2)11(15)7-10(12)9-14/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile?
5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methoxy-2-(4-methylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 166710917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).