2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline

C14H12Cl2N2O3 — CID 106891512

IUPAC2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCOc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O3/c15-12-8-10(18(19)20)9-13(16)14(12)17-6-7-21-11-4-2-1-3-5-11/h1-5,8-9,17H,6-7H2
InChIKeyYZXIXWDEIKBQKZ-UHFFFAOYSA-N
MW327.17 g/mol
LogP4.39
Rot. Bonds6

About 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline

2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline (PubChem CID 106891512) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound Name2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline
PubChem CID106891512
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCOc2ccccc2)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O3/c15-12-8-10(18(19)20)9-13(16)14(12)17-6-7-21-11-4-2-1-3-5-11/h1-5,8-9,17H,6-7H2
InChIKeyYZXIXWDEIKBQKZ-UHFFFAOYSA-N
XLogP4.39
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 54.39
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

4-bromo-2,6-dichloro-N-(2-phenoxyethyl)aniline
CID 63487856
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
2,6-dichloro-N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 106891562
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104916973
2-bromo-6-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 107611223
N-(2-chloro-4-nitrophenyl)-3-phenoxypropanamide
CID 108795459
2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 104917126
2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 133485097
6-nitro-N-(2-phenoxyethyl)-1,3-benzothiazol-2-amine
CID 53297729
2-chloro-4,6-difluoro-N-(3-phenoxypropyl)aniline
CID 83088365
3-amino-5-nitro-N-(2-phenoxyethyl)benzamide
CID 143923153

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline?
The IUPAC name of 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline (CID 106891512) is 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline?
The canonical SMILES for 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline is O=[N+]([O-])c1cc(Cl)c(NCCOc2ccccc2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline?
The InChIKey is YZXIXWDEIKBQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c15-12-8-10(18(19)20)9-13(16)14(12)17-6-7-21-11-4-2-1-3-5-11/h1-5,8-9,17H,6-7H2.
What are the key properties of 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline?
2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline has a molecular weight of 327.17 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 106891512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).