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

C15H20N4O2 — CID 115501202

IUPAC5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
SMILESCN1CCC(CN(C)c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H20N4O2/c1-17-7-5-12(6-8-17)11-18(2)14-3-4-15(19(20)21)13(9-14)10-16/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeyAYHSNZGILSLJFX-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.24
Rot. Bonds4

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

5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile (PubChem CID 115501202) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
PubChem CID115501202
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
SMILESCN1CCC(CN(C)c2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H20N4O2/c1-17-7-5-12(6-8-17)11-18(2)14-3-4-15(19(20)21)13(9-14)10-16/h3-4,9,12H,5-8,11H2,1-2H3
InChIKeyAYHSNZGILSLJFX-UHFFFAOYSA-N
XLogP2.24
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
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

N,3-dimethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitroaniline
CID 133288077
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
5-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]-2-nitrobenzonitrile
CID 86805517
5-[(1-methylpyrrolidin-3-yl)methylamino]-2-nitrobenzonitrile
CID 115500167
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyridine-2-carbonitrile
CID 63234581
2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 63234456
[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 133288144
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63274111
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 133288024
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133288140
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile (CID 115501202) is 5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile is CN1CCC(CN(C)c2ccc([N+](=O)[O-])c(C#N)c2)CC1.
What is the InChIKey of 5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile?
The InChIKey is AYHSNZGILSLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-17-7-5-12(6-8-17)11-18(2)14-3-4-15(19(20)21)13(9-14)10-16/h3-4,9,12H,5-8,11H2,1-2H3.
What are the key properties of 5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile?
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 115501202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).