3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile

C14H18N4O2 — CID 106642785

IUPAC3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
SMILESCN(CC1CCCNC1)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-17(10-11-4-3-7-16-9-11)13-6-2-5-12(8-15)14(13)18(19)20/h2,5-6,11,16H,3-4,7,9-10H2,1H3
InChIKeyFPOZMNQIJUGVEO-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.90
Rot. Bonds4

About 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile

3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile (PubChem CID 106642785) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
PubChem CID106642785
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
SMILESCN(CC1CCCNC1)c1cccc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N4O2/c1-17(10-11-4-3-7-16-9-11)13-6-2-5-12(8-15)14(13)18(19)20/h2,5-6,11,16H,3-4,7,9-10H2,1H3
InChIKeyFPOZMNQIJUGVEO-UHFFFAOYSA-N
XLogP1.90
TPSA82.20 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 ≤ 51.90
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

N-methyl-4-nitro-N-(piperidin-3-ylmethyl)-1,3-benzothiazol-5-amine
CID 106642823
4-methyl-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642777
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648
2-(difluoromethyl)-N-methyl-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642895
N-methyl-3-nitro-N-[[(3R)-piperidin-3-yl]methyl]pyridin-2-amine
CID 97164455
N-methyl-5-nitro-N-(piperidin-3-ylmethyl)pyridin-2-amine
CID 71642116
4-methoxy-N-methyl-2-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642746
3-[methyl-[2-(methylamino)ethyl]amino]-2-nitrobenzonitrile
CID 104717472
N-(cyclobutylmethyl)-3-hydrazinyl-N-methyl-2-nitroaniline
CID 80918855
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
N-(cyclohexylmethyl)-3-hydrazinyl-N-methyl-2-nitroaniline
CID 80895882
3-nitro-2-(2-piperidin-3-ylethoxy)pyridine-4-carbonitrile
CID 82812623

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile (CID 106642785) is 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile is CN(CC1CCCNC1)c1cccc(C#N)c1[N+](=O)[O-].
What is the InChIKey of 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile?
The InChIKey is FPOZMNQIJUGVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-17(10-11-4-3-7-16-9-11)13-6-2-5-12(8-15)14(13)18(19)20/h2,5-6,11,16H,3-4,7,9-10H2,1H3.
What are the key properties of 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile?
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile has a molecular weight of 274.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 106642785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).