2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid

C13H18ClNO2 — CID 43269747

IUPAC2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid
SMILESCCCN(c1cccc(Cl)c1C(=O)O)C(C)C
InChIInChI=1S/C13H18ClNO2/c1-4-8-15(9(2)3)11-7-5-6-10(14)12(11)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyJXGOOLYLBJBUEJ-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.66
Rot. Bonds5

About 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid

2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid (PubChem CID 43269747) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid
PubChem CID43269747
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid
SMILESCCCN(c1cccc(Cl)c1C(=O)O)C(C)C
InChIInChI=1S/C13H18ClNO2/c1-4-8-15(9(2)3)11-7-5-6-10(14)12(11)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyJXGOOLYLBJBUEJ-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-[1-(dimethylamino)propan-2-yl-ethylamino]benzoic acid
CID 103189642
2-chloro-N'-hydroxy-6-[propan-2-yl(propyl)amino]benzenecarboximidamide
CID 55079599
2-chloro-6-[methyl(pentan-3-yl)amino]benzoic acid
CID 43571282
2-[ethyl(propan-2-yl)amino]-6-ethylsulfanylbenzoic acid
CID 113386135
2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
2-amino-6-chloro-N-propan-2-yl-N-propylbenzamide
CID 63659127
2-chloro-6-[cyclopentyl(methyl)amino]benzoic acid
CID 43267297
2-fluoro-6-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 79511953
CID 11251659
CID 11251659
(1S)-1-[2-[propan-2-yl(propyl)amino]phenyl]propan-1-ol
CID 103959740
2-chloro-6-[cycloheptyl(methyl)amino]benzoic acid
CID 43614200
2-chloro-6-[piperidin-4-ylmethyl(propan-2-yl)amino]benzamide
CID 79703789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid?
The IUPAC name of 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid (CID 43269747) is 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid is CCCN(c1cccc(Cl)c1C(=O)O)C(C)C.
What is the InChIKey of 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid?
The InChIKey is JXGOOLYLBJBUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-8-15(9(2)3)11-7-5-6-10(14)12(11)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid?
2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid has a molecular weight of 255.74 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[propan-2-yl(propyl)amino]benzoic acid is sourced from PubChem (CID 43269747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).