3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile

C15H20N4O2 — CID 104717743

IUPAC3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
SMILESCC1CCN(CCNc2cccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N4O2/c1-12-5-8-18(9-6-12)10-7-17-14-4-2-3-13(11-16)15(14)19(20)21/h2-4,12,17H,5-10H2,1H3
InChIKeySJNCDIDOSATTOB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.61
Rot. Bonds5

About 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile

3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile (PubChem CID 104717743) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
PubChem CID104717743
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
SMILESCC1CCN(CCNc2cccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N4O2/c1-12-5-8-18(9-6-12)10-7-17-14-4-2-3-13(11-16)15(14)19(20)21/h2-4,12,17H,5-10H2,1H3
InChIKeySJNCDIDOSATTOB-UHFFFAOYSA-N
XLogP2.61
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 104717791
5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 115349362
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80777054
2-nitro-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 104718033
ethyl 3-(3-cyano-2-nitroanilino)propanoate
CID 113444888
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile
CID 107280326
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile
CID 104717722
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile?
The IUPAC name of 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile (CID 104717743) is 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile is CC1CCN(CCNc2cccc(C#N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile?
The InChIKey is SJNCDIDOSATTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12-5-8-18(9-6-12)10-7-17-14-4-2-3-13(11-16)15(14)19(20)21/h2-4,12,17H,5-10H2,1H3.
What are the key properties of 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile?
3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 104717743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).