3-amino-4-(2-methylbutan-2-yloxy)benzoic acid

C12H17NO3 — CID 60987854

IUPAC3-amino-4-(2-methylbutan-2-yloxy)benzoic acid
SMILESCCC(C)(C)Oc1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H17NO3/c1-4-12(2,3)16-10-6-5-8(11(14)15)7-9(10)13/h5-7H,4,13H2,1-3H3,(H,14,15)
InChIKeyHNJFLNMUCPUXBW-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.53
Rot. Bonds4

About 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid

3-amino-4-(2-methylbutan-2-yloxy)benzoic acid (PubChem CID 60987854) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-methylbutan-2-yloxy)benzoic acid
PubChem CID60987854
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-amino-4-(2-methylbutan-2-yloxy)benzoic acid
SMILESCCC(C)(C)Oc1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H17NO3/c1-4-12(2,3)16-10-6-5-8(11(14)15)7-9(10)13/h5-7H,4,13H2,1-3H3,(H,14,15)
InChIKeyHNJFLNMUCPUXBW-UHFFFAOYSA-N
XLogP2.53
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.53
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

methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
CID 82796395
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 60986682
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
3-amino-4-formyloxybenzoic acid
CID 58574302
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
CID 158690022
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-amino-4-(2-tert-butylphenoxy)benzoic acid
CID 63423267

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid?
The IUPAC name of 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid (CID 60987854) is 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid?
The canonical SMILES for 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid is CCC(C)(C)Oc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid?
The InChIKey is HNJFLNMUCPUXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-4-12(2,3)16-10-6-5-8(11(14)15)7-9(10)13/h5-7H,4,13H2,1-3H3,(H,14,15).
What are the key properties of 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid?
3-amino-4-(2-methylbutan-2-yloxy)benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methylbutan-2-yloxy)benzoic acid is sourced from PubChem (CID 60987854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).