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

C15H13Cl2NO2 — CID 63513125

IUPAC5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C15H13Cl2NO2/c1-18(9-10-2-4-11(16)5-3-10)14-7-6-12(17)8-13(14)15(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeySMTJUNMLXJTXDF-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.33
Rot. Bonds4

About 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid

5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid (PubChem CID 63513125) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
PubChem CID63513125
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C15H13Cl2NO2/c1-18(9-10-2-4-11(16)5-3-10)14-7-6-12(17)8-13(14)15(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKeySMTJUNMLXJTXDF-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

5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
CID 103038310
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
[4-chloro-2-[(4-chlorophenyl)methyl-methylamino]phenyl]methanol
CID 114845317
2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76944640
2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
CID 19750856
2-[(4-chlorophenyl)methyl-methylcarbamoyl]benzoic acid
CID 43399775
3-amino-4-[(4-chlorophenyl)methyl-methylamino]benzamide
CID 61415166
2-(2-aminoethyl)-4-chloro-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 114861541
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid (CID 63513125) is 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid is CN(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is SMTJUNMLXJTXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-18(9-10-2-4-11(16)5-3-10)14-7-6-12(17)8-13(14)15(19)20/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid?
5-chloro-2-[(4-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 5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 63513125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).