3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile

C14H18N4O2 — CID 104713918

IUPAC3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCC(CCN)CC2)c1
InChIInChI=1S/C14H18N4O2/c15-6-3-11-4-7-17(8-5-11)14-9-12(10-16)1-2-13(14)18(19)20/h1-2,9,11H,3-8,15H2
InChIKeyIVCFJFQVPTWWFA-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.03
Rot. Bonds4

About 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile

3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile (PubChem CID 104713918) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
PubChem CID104713918
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCC(CCN)CC2)c1
InChIInChI=1S/C14H18N4O2/c15-6-3-11-4-7-17(8-5-11)14-9-12(10-16)1-2-13(14)18(19)20/h1-2,9,11H,3-8,15H2
InChIKeyIVCFJFQVPTWWFA-UHFFFAOYSA-N
XLogP2.03
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.03
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-[4-(2-aminoethyl)piperidin-1-yl]-4-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-[1-(5-cyano-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 104712974
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 133478535
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
5-[4-(2-aminoethyl)piperidin-1-yl]-2-nitroaniline
CID 106749863
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173
2-[4-(5-cyano-2-nitrophenyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 133478487

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile (CID 104713918) is 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCC(CCN)CC2)c1.
What is the InChIKey of 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile?
The InChIKey is IVCFJFQVPTWWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-6-3-11-4-7-17(8-5-11)14-9-12(10-16)1-2-13(14)18(19)20/h1-2,9,11H,3-8,15H2.
What are the key properties of 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile?
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 104713918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).