2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid

C14H21ClN2O2 — CID 103189642

IUPAC2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid
SMILESCCN(c1cccc(Cl)c1C(=O)O)C(C)CN(C)C
InChIInChI=1S/C14H21ClN2O2/c1-5-17(10(2)9-16(3)4)12-8-6-7-11(15)13(12)14(18)19/h6-8,10H,5,9H2,1-4H3,(H,18,19)
InChIKeyKWCQOCJDVISOHN-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.81
Rot. Bonds6

About 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid

2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid (PubChem CID 103189642) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid
PubChem CID103189642
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid
SMILESCCN(c1cccc(Cl)c1C(=O)O)C(C)CN(C)C
InChIInChI=1S/C14H21ClN2O2/c1-5-17(10(2)9-16(3)4)12-8-6-7-11(15)13(12)14(18)19/h6-8,10H,5,9H2,1-4H3,(H,18,19)
InChIKeyKWCQOCJDVISOHN-UHFFFAOYSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid
CID 43269747
1-[2-[1-(dimethylamino)propan-2-yl-ethylamino]-6-fluorophenyl]ethanone
CID 103189335
2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190017
2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid
CID 43571282
2-amino-6-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzamide
CID 103187354
2-chloro-6-[cyclopentyl(methyl)amino]benzoic acid
CID 43267297
methyl 2-amino-3-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190547
2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid
CID 113386135
2-chloro-6-[cycloheptyl(methyl)amino]benzoic acid
CID 43614200
(1R)-1-[3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanol
CID 103189805
2-N-ethyl-2-N-[2-(ethylaminomethyl)phenyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190068
2-N-[2-(aminomethyl)-3-ethylsulfanylphenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103187696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid?
The IUPAC name of 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid (CID 103189642) is 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid?
The canonical SMILES for 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid is CCN(c1cccc(Cl)c1C(=O)O)C(C)CN(C)C.
What is the InChIKey of 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid?
The InChIKey is KWCQOCJDVISOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-5-17(10(2)9-16(3)4)12-8-6-7-11(15)13(12)14(18)19/h6-8,10H,5,9H2,1-4H3,(H,18,19).
What are the key properties of 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid?
2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid has a molecular weight of 284.79 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid is sourced from PubChem (CID 103189642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).