3-amino-5-(3-methylbutoxy)benzoic acid

C12H17NO3 — CID 58060898

IUPAC3-amino-5-(3-methylbutoxy)benzoic acid
SMILESCC(C)CCOc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-8(2)3-4-16-11-6-9(12(14)15)5-10(13)7-11/h5-8H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyNQUXANCFZSXDKK-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.39
Rot. Bonds5

About 3-amino-5-(3-methylbutoxy)benzoic acid

3-amino-5-(3-methylbutoxy)benzoic acid (PubChem CID 58060898) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-5-(3-methylbutoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-5-(3-methylbutoxy)benzoic acid
PubChem CID58060898
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-5-(3-methylbutoxy)benzoic acid
SMILESCC(C)CCOc1cc(N)cc(C(=O)O)c1
InChIInChI=1S/C12H17NO3/c1-8(2)3-4-16-11-6-9(12(14)15)5-10(13)7-11/h5-8H,3-4,13H2,1-2H3,(H,14,15)
InChIKeyNQUXANCFZSXDKK-UHFFFAOYSA-N
XLogP2.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methylbutyl 3-amino-5-ethoxybenzoate
CID 81091232
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119
1-[3-amino-5-(2-methoxyethoxy)phenyl]ethanone
CID 88985945
3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
CID 102321827
3-amino-5-ethoxy-N-methyl-N-(2-methylpropyl)benzamide
CID 81090070
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
4-(4-methylpentoxy)benzoic acid
CID 22645282
3-(3-methylbutoxy)-5-[(2-methylcyclohexanecarbonyl)amino]benzoic acid
CID 58060866
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-methylbutoxy)benzoic acid?
The IUPAC name of 3-amino-5-(3-methylbutoxy)benzoic acid (CID 58060898) is 3-amino-5-(3-methylbutoxy)benzoic acid.
What is the SMILES notation for 3-amino-5-(3-methylbutoxy)benzoic acid?
The canonical SMILES for 3-amino-5-(3-methylbutoxy)benzoic acid is CC(C)CCOc1cc(N)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-(3-methylbutoxy)benzoic acid?
The InChIKey is NQUXANCFZSXDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)3-4-16-11-6-9(12(14)15)5-10(13)7-11/h5-8H,3-4,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-5-(3-methylbutoxy)benzoic acid?
3-amino-5-(3-methylbutoxy)benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-methylbutoxy)benzoic acid is sourced from PubChem (CID 58060898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).