2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid

C12H17NO4 — CID 103489403

IUPAC2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid
SMILESCCOCC(C)Oc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C12H17NO4/c1-3-16-7-8(2)17-9-4-5-10(12(14)15)11(13)6-9/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeySELGKCMTCZOCIR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.77
Rot. Bonds6

About 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid

2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid (PubChem CID 103489403) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid
PubChem CID103489403
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid
SMILESCCOCC(C)Oc1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C12H17NO4/c1-3-16-7-8(2)17-9-4-5-10(12(14)15)11(13)6-9/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeySELGKCMTCZOCIR-UHFFFAOYSA-N
XLogP1.77
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(1-ethoxypropan-2-yloxy)benzoic acid
CID 103489388
4-(1-ethoxypropan-2-yloxy)-2-methylaniline
CID 103486534
1-ethoxypropan-2-yl 2,4-diaminobenzoate
CID 103489471
1-ethoxypropan-2-yl 2-amino-4-bromobenzoate
CID 103488997
2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054
2-(1-ethoxypropan-2-yloxy)-3-fluorobenzoic acid
CID 103487194
2-amino-5-(4-methoxybutan-2-yloxy)benzoic acid
CID 107076827
4-(1-ethoxypropan-2-yloxy)-6-methylpyridine-3-carboxylic acid
CID 103487183
2-amino-4-(2-hydroxyethoxy)benzoic acid
CID 104501008
2-amino-4-(2-aminoethoxy)benzoic acid
CID 177325721
5-(1-ethoxypropan-2-yloxy)-2-(trifluoromethyl)benzenecarboximidamide
CID 103488641
2-amino-4-(4-ethoxyanilino)benzoic acid
CID 104500077

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid?
The IUPAC name of 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid (CID 103489403) is 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid.
What is the SMILES notation for 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid?
The canonical SMILES for 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid is CCOCC(C)Oc1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid?
The InChIKey is SELGKCMTCZOCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-16-7-8(2)17-9-4-5-10(12(14)15)11(13)6-9/h4-6,8H,3,7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid?
2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1-ethoxypropan-2-yloxy)benzoic acid is sourced from PubChem (CID 103489403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).