4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid

C13H18ClNO3 — CID 79679785

IUPAC4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
SMILESCN(C)C(C)(C)COc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-13(2,15(3)4)8-18-11-7-9(14)5-6-10(11)12(16)17/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeySFMNCFLMMHPRDO-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.76
Rot. Bonds5

About 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid

4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid (PubChem CID 79679785) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
PubChem CID79679785
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid
SMILESCN(C)C(C)(C)COc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H18ClNO3/c1-13(2,15(3)4)8-18-11-7-9(14)5-6-10(11)12(16)17/h5-7H,8H2,1-4H3,(H,16,17)
InChIKeySFMNCFLMMHPRDO-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 61379733
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]aniline
CID 115469310
2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid
CID 79680211
5-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzenecarbothioamide
CID 79680217
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
4-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741133
4-chloro-2-[2-[2-cyanoethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 60676350
4-chloro-2-(6-hydroxyhexoxy)benzoic acid
CID 104651474
4-chloro-2-(2,2-difluoroethoxy)benzoic acid
CID 61379224
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzoic acid
CID 63463866
4-amino-2-[2-(dimethylamino)-2-methylpropoxy]benzamide
CID 79679565
4-chloro-2-(3-chloroprop-2-enoxy)benzoic acid
CID 60676432

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid?
The IUPAC name of 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid (CID 79679785) is 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid is CN(C)C(C)(C)COc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid?
The InChIKey is SFMNCFLMMHPRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2,15(3)4)8-18-11-7-9(14)5-6-10(11)12(16)17/h5-7H,8H2,1-4H3,(H,16,17).
What are the key properties of 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid?
4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(dimethylamino)-2-methylpropoxy]benzoic acid is sourced from PubChem (CID 79679785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).