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

C16H15Cl2NO2 — CID 103233798

IUPAC3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H15Cl2NO2/c17-14-5-4-12(15(18)9-14)6-7-19-10-11-2-1-3-13(8-11)16(20)21/h1-5,8-9,19H,6-7,10H2,(H,20,21)
InChIKeyYMFQGEZMSZACKG-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.02
Rot. Bonds6

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

3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid (PubChem CID 103233798) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is 3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
PubChem CID103233798
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC Name3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H15Cl2NO2/c17-14-5-4-12(15(18)9-14)6-7-19-10-11-2-1-3-13(8-11)16(20)21/h1-5,8-9,19H,6-7,10H2,(H,20,21)
InChIKeyYMFQGEZMSZACKG-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17209952
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
1-cyclohexyl-2-[3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515485
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
1-[2-(2,4-dichlorophenyl)ethyl]-3-(2-phenylethyl)urea
CID 108989118
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 108767736
2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride
CID 17209910
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233818
3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid
CID 122030641
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
CID 103242155
N-[2-(3-chlorophenyl)ethyl]-2-[2-(2,4-dichlorophenyl)ethylamino]acetamide
CID 109006805

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid (CID 103233798) is 3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid is O=C(O)c1cccc(CNCCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid?
The InChIKey is YMFQGEZMSZACKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c17-14-5-4-12(15(18)9-14)6-7-19-10-11-2-1-3-13(8-11)16(20)21/h1-5,8-9,19H,6-7,10H2,(H,20,21).
What are the key properties of 3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid?
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid has a molecular weight of 324.21 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 103233798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).