2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid

C15H13Cl2NO2 — CID 43139536

IUPAC2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl2NO2/c1-9(10-6-7-12(16)13(17)8-10)18-14-5-3-2-4-11(14)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyJLHOQJLJJWUXEC-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.86
Rot. Bonds4

About 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid

2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid (PubChem CID 43139536) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
PubChem CID43139536
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl2NO2/c1-9(10-6-7-12(16)13(17)8-10)18-14-5-3-2-4-11(14)15(19)20/h2-9,18H,1H3,(H,19,20)
InChIKeyJLHOQJLJJWUXEC-UHFFFAOYSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,5-dichlorophenyl)ethylamino]benzoic acid
CID 43322111
2-[1-(2-chlorophenyl)ethylamino]benzoic acid
CID 43322123
2-[2-[1-(3,4-dichlorophenyl)ethylamino]phenyl]acetamide
CID 43738512
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
N-[1-(3,4-dichlorophenyl)ethyl]-2-methoxyaniline
CID 43100398
3-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid
CID 43321836
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
2-[1-(2-hydroxyphenyl)ethylamino]benzoic acid
CID 43322121
N-[4-[1-(3,4-dichlorophenyl)ethylamino]phenyl]acetamide
CID 43109864
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
2-[1-(2,6-difluorophenyl)ethylamino]benzoic acid
CID 43322120
2-[1-(1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 113486843

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid (CID 43139536) is 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid?
The InChIKey is JLHOQJLJJWUXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-9(10-6-7-12(16)13(17)8-10)18-14-5-3-2-4-11(14)15(19)20/h2-9,18H,1H3,(H,19,20).
What are the key properties of 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid?
2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid has a molecular weight of 310.18 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43139536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).