4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid

C13H18ClNO4 — CID 117053248

IUPAC4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC(C)(C)CN
InChIInChI=1S/C13H18ClNO4/c1-13(2,6-15)7-19-11-9(14)4-8(12(16)17)5-10(11)18-3/h4-5H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyCKORXXRSMUKGQK-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.41
Rot. Bonds6

About 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid

4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid (PubChem CID 117053248) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
PubChem CID117053248
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1OCC(C)(C)CN
InChIInChI=1S/C13H18ClNO4/c1-13(2,6-15)7-19-11-9(14)4-8(12(16)17)5-10(11)18-3/h4-5H,6-7,15H2,1-3H3,(H,16,17)
InChIKeyCKORXXRSMUKGQK-UHFFFAOYSA-N
XLogP2.41
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-(cyanomethoxy)-5-methoxybenzoic acid
CID 28898022
3-chloro-4-(ethoxymethoxy)-5-methoxybenzoic acid
CID 65369806
4-[2-(tert-butylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898119
4-[2-(carbamoylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 28898007
3-chloro-4-(2-hydroxyacetyl)oxy-5-methoxybenzoic acid
CID 117053258
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
3-chloro-5-methoxy-4-(thiophen-3-ylmethoxy)benzoic acid
CID 43646189
N-(1-amino-2-methylpropan-2-yl)-3-chloro-4-ethoxy-5-methoxybenzamide;hydrochloride
CID 119521982
methyl 4-(2-aminoethoxy)-3-chloro-5-methoxybenzoate
CID 117053288
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
4-[2-(butan-2-ylamino)-2-oxoethoxy]-3-chloro-5-methoxybenzoic acid
CID 43114925

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid?
The IUPAC name of 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid (CID 117053248) is 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid.
What is the SMILES notation for 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid?
The canonical SMILES for 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(Cl)c1OCC(C)(C)CN.
What is the InChIKey of 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid?
The InChIKey is CKORXXRSMUKGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-13(2,6-15)7-19-11-9(14)4-8(12(16)17)5-10(11)18-3/h4-5H,6-7,15H2,1-3H3,(H,16,17).
What are the key properties of 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid?
4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid has a molecular weight of 287.74 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,2-dimethylpropoxy)-3-chloro-5-methoxybenzoic acid is sourced from PubChem (CID 117053248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).