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

C8H7Cl2NO2 — CID 58483287

IUPAC3-(aminomethyl)-2,6-dichlorobenzoic acid
SMILESNCc1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C8H7Cl2NO2/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2H,3,11H2,(H,12,13)
InChIKeyLUCVJNNSEQBUMY-UHFFFAOYSA-N
MW220.05 g/mol
LogP2.15
Rot. Bonds2

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

3-(aminomethyl)-2,6-dichlorobenzoic acid (PubChem CID 58483287) has the molecular formula C8H7Cl2NO2 and a molecular weight of 220.05 g/mol. Its IUPAC name is 3-(aminomethyl)-2,6-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-2,6-dichlorobenzoic acid
PubChem CID58483287
Molecular FormulaC8H7Cl2NO2
Molecular Weight220.05 g/mol
Exact Mass218.99
IUPAC Name3-(aminomethyl)-2,6-dichlorobenzoic acid
SMILESNCc1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C8H7Cl2NO2/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2H,3,11H2,(H,12,13)
InChIKeyLUCVJNNSEQBUMY-UHFFFAOYSA-N
XLogP2.15
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.05
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-Carbamoyl-2,4,5-trichlorobenzoic acid
CID 19028628
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
3-(Aminomethyl)-2,6-dichlorobenzoic acid hydrochloride
CID 67117249
4-{[(2,4-Dichlorobenzyl)amino]methyl}benzoic acid
CID 834741
4-Chloro-3-aminomethylbenzoic acid
CID 19044177
Methyl 3-carbamoyl-2,6-dichlorobenzoate
CID 24279696
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

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,6-dichlorobenzoic acid?
The IUPAC name of 3-(aminomethyl)-2,6-dichlorobenzoic acid (CID 58483287) is 3-(aminomethyl)-2,6-dichlorobenzoic acid.
What is the SMILES notation for 3-(aminomethyl)-2,6-dichlorobenzoic acid?
The canonical SMILES for 3-(aminomethyl)-2,6-dichlorobenzoic acid is NCc1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 3-(aminomethyl)-2,6-dichlorobenzoic acid?
The InChIKey is LUCVJNNSEQBUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2H,3,11H2,(H,12,13).
What are the key properties of 3-(aminomethyl)-2,6-dichlorobenzoic acid?
3-(aminomethyl)-2,6-dichlorobenzoic acid has a molecular weight of 220.05 g/mol, XLogP of 2.15, 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 is sourced from PubChem (CID 58483287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).