2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline

C15H14Cl2N2O2 — CID 65469894

IUPAC2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2c(Cl)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14Cl2N2O2/c1-9-6-7-11(8-14(9)19(20)21)10(2)18-15-12(16)4-3-5-13(15)17/h3-8,10,18H,1-2H3
InChIKeyYYJJSRAXUFTAEJ-UHFFFAOYSA-N
MW325.20 g/mol
LogP5.38
Rot. Bonds4

About 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline

2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline (PubChem CID 65469894) has the molecular formula C15H14Cl2N2O2 and a molecular weight of 325.20 g/mol. Its IUPAC name is 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
PubChem CID65469894
Molecular FormulaC15H14Cl2N2O2
Molecular Weight325.20 g/mol
Exact Mass324.04
IUPAC Name2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2c(Cl)cccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14Cl2N2O2/c1-9-6-7-11(8-14(9)19(20)21)10(2)18-15-12(16)4-3-5-13(15)17/h3-8,10,18H,1-2H3
InChIKeyYYJJSRAXUFTAEJ-UHFFFAOYSA-N
XLogP5.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.20
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 107619228
3,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]-1H-pyrazol-4-amine
CID 43547160
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551399
3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
CID 43718388
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719569
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
1-(4-methyl-3-nitrophenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81398487
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830
2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094181

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The IUPAC name of 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline (CID 65469894) is 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline is Cc1ccc(C(C)Nc2c(Cl)cccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The InChIKey is YYJJSRAXUFTAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O2/c1-9-6-7-11(8-14(9)19(20)21)10(2)18-15-12(16)4-3-5-13(15)17/h3-8,10,18H,1-2H3.
What are the key properties of 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline has a molecular weight of 325.20 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 65469894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).