2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile

C15H20N4O2 — CID 104717791

IUPAC2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile
SMILESCCCN1CCC(Nc2cccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N4O2/c1-2-8-18-9-6-13(7-10-18)17-14-5-3-4-12(11-16)15(14)19(20)21/h3-5,13,17H,2,6-10H2,1H3
InChIKeyDGKRZHHMBYUEIM-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.75
Rot. Bonds5

About 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile

2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile (PubChem CID 104717791) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile
PubChem CID104717791
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile
SMILESCCCN1CCC(Nc2cccc(C#N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N4O2/c1-2-8-18-9-6-13(7-10-18)17-14-5-3-4-12(11-16)15(14)19(20)21/h3-5,13,17H,2,6-10H2,1H3
InChIKeyDGKRZHHMBYUEIM-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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

3-[2-(4-methylpiperidin-1-yl)ethylamino]-2-nitrobenzonitrile
CID 104717743
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
CID 65074617
3-(8-azabicyclo[3.2.1]octan-3-ylamino)-2-nitrobenzonitrile
CID 104719947
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 56804320
5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 62493841
2-[[1-(2-aminoethyl)piperidin-4-yl]amino]benzonitrile
CID 117027563
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-(2,4-difluoro-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 43725113
2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
CID 107114501

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile (CID 104717791) is 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile is CCCN1CCC(Nc2cccc(C#N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is DGKRZHHMBYUEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-2-8-18-9-6-13(7-10-18)17-14-5-3-4-12(11-16)15(14)19(20)21/h3-5,13,17H,2,6-10H2,1H3.
What are the key properties of 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile?
2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[(1-propylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 104717791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).