5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile

C14H18N4O2 — CID 115500527

IUPAC5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile
SMILESCC1CCC(CN)CN1c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H18N4O2/c1-10-2-3-11(7-15)9-17(10)13-4-5-14(18(19)20)12(6-13)8-16/h4-6,10-11H,2-3,7,9,15H2,1H3
InChIKeyDGESTDZPWRVPKM-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.03
Rot. Bonds3

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

5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile (PubChem CID 115500527) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile
PubChem CID115500527
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile
SMILESCC1CCC(CN)CN1c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H18N4O2/c1-10-2-3-11(7-15)9-17(10)13-4-5-14(18(19)20)12(6-13)8-16/h4-6,10-11H,2-3,7,9,15H2,1H3
InChIKeyDGESTDZPWRVPKM-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-nitrobenzonitrile
CID 102883397
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169
5-[3-(2-aminoethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500524
5-(2-ethylazepan-1-yl)-2-nitrobenzonitrile
CID 104689811
5-[4-(methoxymethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115349384
5-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-nitrobenzonitrile
CID 115349382
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
[1-(2-fluoro-5-methoxy-4-nitrophenyl)-6-methylpiperidin-3-yl]methanamine
CID 107260481
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile?
The IUPAC name of 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile (CID 115500527) is 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile?
The canonical SMILES for 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile is CC1CCC(CN)CN1c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile?
The InChIKey is DGESTDZPWRVPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-2-3-11(7-15)9-17(10)13-4-5-14(18(19)20)12(6-13)8-16/h4-6,10-11H,2-3,7,9,15H2,1H3.
What are the key properties of 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile?
5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-2-nitrobenzonitrile is sourced from PubChem (CID 115500527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).