2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline

C12H16Cl3NO2 — CID 81093868

IUPAC2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline
SMILESCCOC(CNc1c(Cl)cc(Cl)cc1Cl)OCC
InChIInChI=1S/C12H16Cl3NO2/c1-3-17-11(18-4-2)7-16-12-9(14)5-8(13)6-10(12)15/h5-6,11,16H,3-4,7H2,1-2H3
InChIKeyILAPKTWWANLVQJ-UHFFFAOYSA-N
MW312.62 g/mol
LogP4.46
Rot. Bonds7

About 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline

2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline (PubChem CID 81093868) has the molecular formula C12H16Cl3NO2 and a molecular weight of 312.62 g/mol. Its IUPAC name is 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline
PubChem CID81093868
Molecular FormulaC12H16Cl3NO2
Molecular Weight312.62 g/mol
Exact Mass311.02
IUPAC Name2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline
SMILESCCOC(CNc1c(Cl)cc(Cl)cc1Cl)OCC
InChIInChI=1S/C12H16Cl3NO2/c1-3-17-11(18-4-2)7-16-12-9(14)5-8(13)6-10(12)15/h5-6,11,16H,3-4,7H2,1-2H3
InChIKeyILAPKTWWANLVQJ-UHFFFAOYSA-N
XLogP4.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-(2,2-diethoxyethyl)aniline
CID 81093226
2,4,6-trichloro-N-(2-methylpentyl)aniline
CID 43126426
2,4,6-trichloro-N-(2,2-difluoroethyl)aniline
CID 60922157
2,6-dibromo-N-(2,2-diethoxyethyl)-4-methylaniline
CID 81093242
2,6-dichloro-N-(2,2-diethoxyethyl)pyrimidin-4-amine
CID 131886166
2-chloro-N-(2,2-diethoxyethyl)-6-(trifluoromethyl)aniline
CID 81094009
4-bromo-N-(2,2-diethoxyethyl)-2,6-difluoroaniline
CID 81094516
4-bromo-2,6-dichloro-N-(2,2-dimethoxyethyl)aniline
CID 63686996
2,6-dichloro-N-(2-ethoxypropyl)-4-nitroaniline
CID 104917732
3-chloro-N-(2,2-diethoxyethyl)pyrazin-2-amine
CID 121204701
2,4,6-trichloro-N-(2,2-dimethylpropyl)aniline
CID 63425253
1-(2,4-dichlorophenyl)-3-(2,2-diethoxyethyl)urea
CID 3301738

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline?
The IUPAC name of 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline (CID 81093868) is 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline.
What is the SMILES notation for 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline?
The canonical SMILES for 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline is CCOC(CNc1c(Cl)cc(Cl)cc1Cl)OCC.
What is the InChIKey of 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline?
The InChIKey is ILAPKTWWANLVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3NO2/c1-3-17-11(18-4-2)7-16-12-9(14)5-8(13)6-10(12)15/h5-6,11,16H,3-4,7H2,1-2H3.
What are the key properties of 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline?
2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline has a molecular weight of 312.62 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-(2,2-diethoxyethyl)aniline is sourced from PubChem (CID 81093868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).