2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline

C13H16Cl2N2O3 — CID 106891562

IUPAC2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCOC2CCCC2)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c14-11-7-9(17(18)19)8-12(15)13(11)16-5-6-20-10-3-1-2-4-10/h7-8,10,16H,1-6H2
InChIKeyZXQBIZHHKBSSFS-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.27
Rot. Bonds6

About 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline

2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline (PubChem CID 106891562) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
PubChem CID106891562
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCOC2CCCC2)c(Cl)c1
InChIInChI=1S/C13H16Cl2N2O3/c14-11-7-9(17(18)19)8-12(15)13(11)16-5-6-20-10-3-1-2-4-10/h7-8,10,16H,1-6H2
InChIKeyZXQBIZHHKBSSFS-UHFFFAOYSA-N
XLogP4.27
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyethyl)-4-nitroaniline
CID 104916965
2,6-dichloro-N-(3-cyclopentylpropyl)-4-nitroaniline
CID 106012965
3-N-(2-cyclopentyloxyethyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80846115
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997
2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline
CID 106891512
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426
3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline
CID 106891456
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
2-cyclopentyloxy-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 63828920
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline (CID 106891562) is 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline is O=[N+]([O-])c1cc(Cl)c(NCCOC2CCCC2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline?
The InChIKey is ZXQBIZHHKBSSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-11-7-9(17(18)19)8-12(15)13(11)16-5-6-20-10-3-1-2-4-10/h7-8,10,16H,1-6H2.
What are the key properties of 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline?
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline has a molecular weight of 319.19 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline is sourced from PubChem (CID 106891562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).