5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile

C14H18N4O2 — CID 115500524

IUPAC5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCCC(CCN)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c15-6-5-11-2-1-7-17(10-11)13-3-4-14(18(19)20)12(8-13)9-16/h3-4,8,11H,1-2,5-7,10,15H2
InChIKeyPGLOZFFTQLEDGR-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.03
Rot. Bonds4

About 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile

5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 115500524) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
PubChem CID115500524
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESN#Cc1cc(N2CCCC(CCN)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c15-6-5-11-2-1-7-17(10-11)13-3-4-14(18(19)20)12(8-13)9-16/h3-4,8,11H,1-2,5-7,10,15H2
InChIKeyPGLOZFFTQLEDGR-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'}

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Related Compounds

5-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500483
5-(4-aminopiperidin-1-yl)-2-nitrobenzonitrile
CID 115500461
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
CID 115349374
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
2-nitro-5-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)benzonitrile
CID 82856259
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
5-[3-(methoxymethyl)piperidin-1-yl]-2-nitroaniline
CID 106751923
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
CID 124868559

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile (CID 115500524) is 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile is N#Cc1cc(N2CCCC(CCN)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is PGLOZFFTQLEDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c15-6-5-11-2-1-7-17(10-11)13-3-4-14(18(19)20)12(8-13)9-16/h3-4,8,11H,1-2,5-7,10,15H2.
What are the key properties of 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile?
5-[3-(2-aminoethyl)piperidin-1-yl]-2-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 5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 115500524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).