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

C14H18N4O2 — CID 104719974

IUPAC3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESCC(N)C1CCCCN1c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-10(16)12-6-2-3-8-17(12)13-7-4-5-11(9-15)14(13)18(19)20/h4-5,7,10,12H,2-3,6,8,16H2,1H3
InChIKeyASPUPDAYFSNBGM-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.17
Rot. Bonds3

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

3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 104719974) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
PubChem CID104719974
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
SMILESCC(N)C1CCCCN1c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-10(16)12-6-2-3-8-17(12)13-7-4-5-11(9-15)14(13)18(19)20/h4-5,7,10,12H,2-3,6,8,16H2,1H3
InChIKeyASPUPDAYFSNBGM-UHFFFAOYSA-N
XLogP2.17
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.17
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

1-[1-(4-methyl-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63255659
4-[2-(1-aminoethyl)piperidin-1-yl]-2-bromo-3-fluorobenzonitrile
CID 107537662
2-nitro-3-(2-pyrrolidin-2-ylpyrrolidin-1-yl)benzonitrile
CID 104719959
1-[1-(5-fluoro-2-nitrophenyl)piperidin-2-yl]ethanamine
CID 63256055
3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
CID 82992157
6-[2-(1-aminoethyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 64589189
3-[4-(aminomethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 104719954
2-[2-(1-aminoethyl)piperidin-1-yl]benzenesulfonamide
CID 55167629
1-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-2-yl]ethanamine
CID 81136189
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanamine
CID 107260457
(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727517
[1-(3-amino-2-nitrophenyl)piperidin-2-yl]methanol
CID 80794415

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile (CID 104719974) is 3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile is CC(N)C1CCCCN1c1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is ASPUPDAYFSNBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10(16)12-6-2-3-8-17(12)13-7-4-5-11(9-15)14(13)18(19)20/h4-5,7,10,12H,2-3,6,8,16H2,1H3.
What are the key properties of 3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile?
3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 104719974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).