2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline

C14H18Cl2N2O2 — CID 106012965

IUPAC2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCCC2CCCC2)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O2/c15-12-8-11(18(19)20)9-13(16)14(12)17-7-3-6-10-4-1-2-5-10/h8-10,17H,1-7H2
InChIKeyQEEIOJBWLHOZHJ-UHFFFAOYSA-N
MW317.22 g/mol
LogP5.28
Rot. Bonds6

About 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline

2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline (PubChem CID 106012965) has the molecular formula C14H18Cl2N2O2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
PubChem CID106012965
Molecular FormulaC14H18Cl2N2O2
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCCC2CCCC2)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2O2/c15-12-8-11(18(19)20)9-13(16)14(12)17-7-3-6-10-4-1-2-5-10/h8-10,17H,1-7H2
InChIKeyQEEIOJBWLHOZHJ-UHFFFAOYSA-N
XLogP5.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
6-N-(3-cyclopentylpropyl)-2-N-methyl-4-nitropyridine-2,6-diamine
CID 106014998
2,6-dichloro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106891755
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727
2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
CID 106891691
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
N-(3-cyclopentylpropyl)-3,5-difluoro-2-nitroaniline
CID 106012836
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
N-(3-cyclopentylpropyl)-6-nitro-1H-benzimidazol-2-amine
CID 106012835
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline
CID 106891456
2-(2,6-dichloro-4-nitroanilino)cycloheptan-1-ol
CID 106891661

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline (CID 106012965) is 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline is O=[N+]([O-])c1cc(Cl)c(NCCCC2CCCC2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline?
The InChIKey is QEEIOJBWLHOZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O2/c15-12-8-11(18(19)20)9-13(16)14(12)17-7-3-6-10-4-1-2-5-10/h8-10,17H,1-7H2.
What are the key properties of 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline?
2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline has a molecular weight of 317.22 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline is sourced from PubChem (CID 106012965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).