3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride

C8H8Cl3NO2 — CID 67117249

IUPAC3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride
SMILESCl.NCc1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C8H7Cl2NO2.ClH/c9-5-2-1-4(3-11)7(10)6(5)8(12)13;/h1-2H,3,11H2,(H,12,13);1H
InChIKeyPBHVMHWSGIUDQH-UHFFFAOYSA-N
MW256.52 g/mol
LogP2.57
Rot. Bonds2

About 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride

3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride (PubChem CID 67117249) has the molecular formula C8H8Cl3NO2 and a molecular weight of 256.52 g/mol. Its IUPAC name is 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride
PubChem CID67117249
Molecular FormulaC8H8Cl3NO2
Molecular Weight256.52 g/mol
Exact Mass254.96
IUPAC Name3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride
SMILESCl.NCc1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C8H7Cl2NO2.ClH/c9-5-2-1-4(3-11)7(10)6(5)8(12)13;/h1-2H,3,11H2,(H,12,13);1H
InChIKeyPBHVMHWSGIUDQH-UHFFFAOYSA-N
XLogP2.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(aminomethyl)-2,6-dichlorobenzoic 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-Carbamoyl-2,4,5-trichlorobenzoic acid
CID 19028628
3-(Aminomethyl)benzoic acid
CID 506073
3-(Aminomethyl)benzoic acid hydrochloride
CID 16218772
2-Chloro-5-[(2,2-dimethylpropanamido)methyl]benzoic acid
CID 58483208
3-Carboxy-4-chlorophenylalanine
CID 64822
4-[[(2,4-Dichlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 11948782
4-{[(2,4-Dichlorobenzyl)amino]methyl}benzoic acid
CID 834741
4-Chloro-3-aminomethylbenzoic acid
CID 19044177
3-Carbamyl-2,4,6-trichlorobenzoic acid
CID 19848349
2,4-Dichloro-5-fluoro-3-(nitrosomethyl)benzoic acid
CID 53774757
Ethyl 3-(aminomethyl)-6-chloro-2-fluorobenzoate
CID 58483233
2,6-Dichloro-3-[(2,2,2-trifluoro-1,1-dimethyl-ethyl)carbonylamino]methyl-benzoic acid
CID 58483240

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride?
The IUPAC name of 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride (CID 67117249) is 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride is Cl.NCc1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride?
The InChIKey is PBHVMHWSGIUDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2.ClH/c9-5-2-1-4(3-11)7(10)6(5)8(12)13;/h1-2H,3,11H2,(H,12,13);1H.
What are the key properties of 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride?
3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride has a molecular weight of 256.52 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,6-dichlorobenzoic acid;hydrochloride is sourced from PubChem (CID 67117249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).