5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile

C15H20N4O2 — CID 115349362

IUPAC5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
SMILESCC1CCN(CCNc2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H20N4O2/c1-12-4-7-18(8-5-12)9-6-17-14-2-3-15(19(20)21)13(10-14)11-16/h2-3,10,12,17H,4-9H2,1H3
InChIKeyDVBTTWXEYGBWHO-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.61
Rot. Bonds5

About 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile

5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile (PubChem CID 115349362) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
PubChem CID115349362
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
SMILESCC1CCN(CCNc2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H20N4O2/c1-12-4-7-18(8-5-12)9-6-17-14-2-3-15(19(20)21)13(10-14)11-16/h2-3,10,12,17H,4-9H2,1H3
InChIKeyDVBTTWXEYGBWHO-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'}

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Related Compounds

5-(2-morpholin-4-ylethylamino)-2-nitrobenzonitrile
CID 115348699
2-bromo-4-[2-(4-methylpiperidin-1-yl)ethylamino]benzonitrile
CID 107280326
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
5-[(1-ethylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500165
3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 104717743
5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
2-nitro-5-[2-(oxolan-3-yl)ethylamino]benzonitrile
CID 104844378
4-fluoro-5-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]-2-nitroaniline
CID 103591567

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile?
The IUPAC name of 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile (CID 115349362) is 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile is CC1CCN(CCNc2ccc([N+](=O)[O-])c(C#N)c2)CC1.
What is the InChIKey of 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile?
The InChIKey is DVBTTWXEYGBWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12-4-7-18(8-5-12)9-6-17-14-2-3-15(19(20)21)13(10-14)11-16/h2-3,10,12,17H,4-9H2,1H3.
What are the key properties of 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile?
5-[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 5-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile is sourced from PubChem (CID 115349362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).