5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile

C15H20N4O2 — CID 63637009

IUPAC5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile
SMILESCCCN(c1ccc([N+](=O)[O-])cc1C#N)C1CCCNC1
InChIInChI=1S/C15H20N4O2/c1-2-8-18(14-4-3-7-17-11-14)15-6-5-13(19(20)21)9-12(15)10-16/h5-6,9,14,17H,2-4,7-8,11H2,1H3
InChIKeyIPRQMTACCSQLOB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.43
Rot. Bonds5

About 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile

5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile (PubChem CID 63637009) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile
PubChem CID63637009
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile
SMILESCCCN(c1ccc([N+](=O)[O-])cc1C#N)C1CCCNC1
InChIInChI=1S/C15H20N4O2/c1-2-8-18(14-4-3-7-17-11-14)15-6-5-13(19(20)21)9-12(15)10-16/h5-6,9,14,17H,2-4,7-8,11H2,1H3
InChIKeyIPRQMTACCSQLOB-UHFFFAOYSA-N
XLogP2.43
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.43
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-(2-bromo-4-nitrophenyl)-N-propylpiperidin-3-amine
CID 63637187
5-nitro-2-[piperidin-3-yl(propyl)amino]pyridine-3-carbonitrile
CID 63636490
2-[ethyl(piperidin-3-yl)amino]-5-nitropyridine-3-carbonitrile
CID 63637867
N-(4-methoxy-2-nitrophenyl)-N-propylpiperidin-3-amine
CID 63636836
2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972
2-[ethyl(piperidin-3-yl)amino]-5-methylbenzonitrile
CID 114017453
N-(4-fluoro-5-methyl-2-nitrophenyl)-N-propylpiperidin-3-amine
CID 103594171
4-nitro-N-propyl-N-pyrrolidin-3-ylpyridin-2-amine
CID 63304533
2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
CID 78958759
N-ethyl-N-(4-methyl-2-nitrophenyl)piperidin-3-amine
CID 63636312
3-chloro-4-[piperidin-3-yl(propyl)amino]benzamide
CID 63636499
2-[cyclopropyl(propyl)amino]-5-methylbenzonitrile
CID 107927022

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile?
The IUPAC name of 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile (CID 63637009) is 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile is CCCN(c1ccc([N+](=O)[O-])cc1C#N)C1CCCNC1.
What is the InChIKey of 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile?
The InChIKey is IPRQMTACCSQLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-2-8-18(14-4-3-7-17-11-14)15-6-5-13(19(20)21)9-12(15)10-16/h5-6,9,14,17H,2-4,7-8,11H2,1H3.
What are the key properties of 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile?
5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile is sourced from PubChem (CID 63637009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).