2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline

C15H22ClN3O2 — CID 60967018

IUPAC2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])cc1Cl)CN1CCCCC1
InChIInChI=1S/C15H22ClN3O2/c1-12(11-18-7-3-2-4-8-18)10-17-15-6-5-13(19(20)21)9-14(15)16/h5-6,9,12,17H,2-4,7-8,10-11H2,1H3
InChIKeyHPYKPJJRMDSKOH-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.78
Rot. Bonds6

About 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline

2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline (PubChem CID 60967018) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
PubChem CID60967018
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
SMILESCC(CNc1ccc([N+](=O)[O-])cc1Cl)CN1CCCCC1
InChIInChI=1S/C15H22ClN3O2/c1-12(11-18-7-3-2-4-8-18)10-17-15-6-5-13(19(20)21)9-14(15)16/h5-6,9,12,17H,2-4,7-8,10-11H2,1H3
InChIKeyHPYKPJJRMDSKOH-UHFFFAOYSA-N
XLogP3.78
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-5-nitroaniline
CID 62590870
4-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 62994736
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
CID 62992142
4-iodo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-nitroaniline
CID 66065491
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-6-nitroaniline
CID 63541950
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-nitropyridin-2-amine
CID 62994385
N-[(2S)-2-methyl-3-piperidin-1-ylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 51964340
2-iodo-4-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 66092862
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline?
The IUPAC name of 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline (CID 60967018) is 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline?
The canonical SMILES for 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline is CC(CNc1ccc([N+](=O)[O-])cc1Cl)CN1CCCCC1.
What is the InChIKey of 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline?
The InChIKey is HPYKPJJRMDSKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-12(11-18-7-3-2-4-8-18)10-17-15-6-5-13(19(20)21)9-14(15)16/h5-6,9,12,17H,2-4,7-8,10-11H2,1H3.
What are the key properties of 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline?
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline has a molecular weight of 311.81 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline is sourced from PubChem (CID 60967018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).