3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid

C15H13Cl2NO2 — CID 63514701

IUPAC3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccccc1Cl)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H13Cl2NO2/c1-18(9-11-4-2-3-5-12(11)16)14-7-6-10(15(19)20)8-13(14)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyAPUHGXPAHCHWSX-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.33
Rot. Bonds4

About 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid

3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid (PubChem CID 63514701) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
PubChem CID63514701
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccccc1Cl)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H13Cl2NO2/c1-18(9-11-4-2-3-5-12(11)16)14-7-6-10(15(19)20)8-13(14)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyAPUHGXPAHCHWSX-UHFFFAOYSA-N
XLogP4.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-[(2-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 62909660
2-chloro-6-[(2-chlorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417393
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 63074911
5-amino-6-[(2-chlorophenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81440145
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 82801528
3-amino-4-[(2-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
CID 63117529
[5-chloro-2-[(2-chlorophenyl)methyl-methylamino]phenyl]methanol
CID 114845316
3-chloro-4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 81151891
3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
CID 76903787
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
3-amino-4-[(5-chloro-2-fluorophenyl)methyl-methylamino]benzoic acid
CID 103046894

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid (CID 63514701) is 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid is CN(Cc1ccccc1Cl)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is APUHGXPAHCHWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-18(9-11-4-2-3-5-12(11)16)14-7-6-10(15(19)20)8-13(14)17/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid?
3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid has a molecular weight of 310.18 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 63514701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).