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

C16H16Cl3NO2 — CID 17209952

IUPAC4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H15Cl2NO2.ClH/c17-14-6-5-12(15(18)9-14)7-8-19-10-11-1-3-13(4-2-11)16(20)21;/h1-6,9,19H,7-8,10H2,(H,20,21);1H
InChIKeyVNRJHDAWLADDEE-UHFFFAOYSA-N
MW360.67 g/mol
LogP4.45
Rot. Bonds6

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

4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17209952) has the molecular formula C16H16Cl3NO2 and a molecular weight of 360.67 g/mol. Its IUPAC name is 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
PubChem CID17209952
Molecular FormulaC16H16Cl3NO2
Molecular Weight360.67 g/mol
Exact Mass359.02
IUPAC Name4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CNCCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H15Cl2NO2.ClH/c17-14-6-5-12(15(18)9-14)7-8-19-10-11-1-3-13(4-2-11)16(20)21;/h1-6,9,19H,7-8,10H2,(H,20,21);1H
InChIKeyVNRJHDAWLADDEE-UHFFFAOYSA-N
XLogP4.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.67
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
2-[4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]phenoxy]acetic acid;hydrochloride
CID 17209910
N-[(4-bromophenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209550
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
2-(2,4-dichlorophenyl)-N-[[4-(difluoromethyl)phenyl]methyl]ethanamine
CID 115523434
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233818
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 103233787
3-[2-(2,4-dichlorophenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79629031
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
4-[2-[(2,4-dichlorophenyl)methylamino]ethyl]phenol
CID 61237272
N-[(3-chloro-5-fluorophenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 114452144

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride (CID 17209952) is 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CNCCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is VNRJHDAWLADDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2.ClH/c17-14-6-5-12(15(18)9-14)7-8-19-10-11-1-3-13(4-2-11)16(20)21;/h1-6,9,19H,7-8,10H2,(H,20,21);1H.
What are the key properties of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride?
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 360.67 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17209952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).