3,4,5-trichloro-2,6-di(propan-2-yl)aniline

C12H16Cl3N — CID 141053137

IUPAC3,4,5-trichloro-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1c(N)c(C(C)C)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H16Cl3N/c1-5(2)7-9(13)11(15)10(14)8(6(3)4)12(7)16/h5-6H,16H2,1-4H3
InChIKeyMNIJPSGSYFOQMR-UHFFFAOYSA-N
MW280.63 g/mol
LogP5.48
Rot. Bonds2

About 3,4,5-trichloro-2,6-di(propan-2-yl)aniline

3,4,5-trichloro-2,6-di(propan-2-yl)aniline (PubChem CID 141053137) has the molecular formula C12H16Cl3N and a molecular weight of 280.63 g/mol. Its IUPAC name is 3,4,5-trichloro-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound Name3,4,5-trichloro-2,6-di(propan-2-yl)aniline
PubChem CID141053137
Molecular FormulaC12H16Cl3N
Molecular Weight280.63 g/mol
Exact Mass279.03
IUPAC Name3,4,5-trichloro-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1c(N)c(C(C)C)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C12H16Cl3N/c1-5(2)7-9(13)11(15)10(14)8(6(3)4)12(7)16/h5-6H,16H2,1-4H3
InChIKeyMNIJPSGSYFOQMR-UHFFFAOYSA-N
XLogP5.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,4,5-trichloro-2,6-di(propan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline
CID 156531103
4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine
CID 121227401
1-(2,3,4,5,6-pentachlorophenyl)ethanamine
CID 14507644
3-chloro-2,4,5-trifluoro-6-propan-2-ylaniline
CID 156531072
2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline
CID 156531013
2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline
CID 156531002
3,6-dichloro-2-propan-2-ylaniline
CID 21336280
2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol
CID 156531016
2-chloro-5,6-difluoro-3-propan-2-yl-4-(trifluoromethyl)aniline
CID 170422929
1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
CID 170123757
1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene
CID 15145965
1,2,5-trichloro-3-fluoro-4-methyl-6-propan-2-ylbenzene
CID 167303286

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-2,6-di(propan-2-yl)aniline?
The IUPAC name of 3,4,5-trichloro-2,6-di(propan-2-yl)aniline (CID 141053137) is 3,4,5-trichloro-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for 3,4,5-trichloro-2,6-di(propan-2-yl)aniline?
The canonical SMILES for 3,4,5-trichloro-2,6-di(propan-2-yl)aniline is CC(C)c1c(N)c(C(C)C)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,4,5-trichloro-2,6-di(propan-2-yl)aniline?
The InChIKey is MNIJPSGSYFOQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N/c1-5(2)7-9(13)11(15)10(14)8(6(3)4)12(7)16/h5-6H,16H2,1-4H3.
What are the key properties of 3,4,5-trichloro-2,6-di(propan-2-yl)aniline?
3,4,5-trichloro-2,6-di(propan-2-yl)aniline has a molecular weight of 280.63 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 141053137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).