4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid

C12H17NO4 — CID 117053424

IUPAC4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC(C)(C)N
InChIInChI=1S/C12H17NO4/c1-12(2,13)7-17-9-5-4-8(11(14)15)6-10(9)16-3/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyALQQYQSOWGVMHO-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.51
Rot. Bonds5

About 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid

4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid (PubChem CID 117053424) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
PubChem CID117053424
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCC(C)(C)N
InChIInChI=1S/C12H17NO4/c1-12(2,13)7-17-9-5-4-8(11(14)15)6-10(9)16-3/h4-6H,7,13H2,1-3H3,(H,14,15)
InChIKeyALQQYQSOWGVMHO-UHFFFAOYSA-N
XLogP1.51
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid
CID 121440196
4-[2-(ethoxycarbonylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43215127
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid?
The IUPAC name of 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid (CID 117053424) is 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid.
What is the SMILES notation for 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid?
The canonical SMILES for 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCC(C)(C)N.
What is the InChIKey of 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid?
The InChIKey is ALQQYQSOWGVMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,13)7-17-9-5-4-8(11(14)15)6-10(9)16-3/h4-6H,7,13H2,1-3H3,(H,14,15).
What are the key properties of 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid?
4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid is sourced from PubChem (CID 117053424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).