1-(2,3,4,5,6-pentachlorophenyl)ethanamine

C8H6Cl5N — CID 14507644

IUPAC1-(2,3,4,5,6-pentachlorophenyl)ethanamine
SMILESCC(N)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl5N/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2H,14H2,1H3
InChIKeyLPJRFADWHRBNTI-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.97
Rot. Bonds1

About 1-(2,3,4,5,6-pentachlorophenyl)ethanamine

1-(2,3,4,5,6-pentachlorophenyl)ethanamine (PubChem CID 14507644) has the molecular formula C8H6Cl5N and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentachlorophenyl)ethanamine.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentachlorophenyl)ethanamine
PubChem CID14507644
Molecular FormulaC8H6Cl5N
Molecular Weight293.41 g/mol
Exact Mass290.89
IUPAC Name1-(2,3,4,5,6-pentachlorophenyl)ethanamine
SMILESCC(N)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl5N/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2H,14H2,1H3
InChIKeyLPJRFADWHRBNTI-UHFFFAOYSA-N
XLogP4.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine
CID 117110993
3,4,5-trichloro-2,6-di(propan-2-yl)aniline
CID 141053137
1,3,5-tris[bis(2,3,4,5,6-pentachlorophenyl)methyl]-2,4,6-trichlorobenzene
CID 15145965
(1R)-1-(2,3-dichloro-6-fluorophenyl)ethanamine;hydrochloride
CID 171215578
1-(6-bromo-2-chloro-3-fluorophenyl)ethanamine
CID 130002531
3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline
CID 156531103
1,2,3,4,5-pentachloro-6-(dichloromethyl)benzene
CID 13129116
4-(1-aminoethyl)-2-chloro-3,5-difluorophenol
CID 84779943
2-[amino(chloro)methyl]-3,4,5,6-tetrachlorophenol
CID 141186331
1-(4-chloro-2,6-dimethoxyphenyl)ethanamine
CID 130139712
(1R)-1-(3-chloro-2,6-difluorophenyl)ethanamine
CID 130707834
1-(2-chloro-6-fluorophenyl)ethanamine
CID 53394777

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentachlorophenyl)ethanamine?
The IUPAC name of 1-(2,3,4,5,6-pentachlorophenyl)ethanamine (CID 14507644) is 1-(2,3,4,5,6-pentachlorophenyl)ethanamine.
What is the SMILES notation for 1-(2,3,4,5,6-pentachlorophenyl)ethanamine?
The canonical SMILES for 1-(2,3,4,5,6-pentachlorophenyl)ethanamine is CC(N)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-(2,3,4,5,6-pentachlorophenyl)ethanamine?
The InChIKey is LPJRFADWHRBNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl5N/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2H,14H2,1H3.
What are the key properties of 1-(2,3,4,5,6-pentachlorophenyl)ethanamine?
1-(2,3,4,5,6-pentachlorophenyl)ethanamine has a molecular weight of 293.41 g/mol, XLogP of 4.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentachlorophenyl)ethanamine is sourced from PubChem (CID 14507644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).