3-amino-4-(3,3-dimethylbutoxy)benzoic acid

C13H19NO3 — CID 54957786

IUPAC3-amino-4-(3,3-dimethylbutoxy)benzoic acid
SMILESCC(C)(C)CCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19NO3/c1-13(2,3)6-7-17-11-5-4-9(12(15)16)8-10(11)14/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyKSMFOVVUEINNCJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.78
Rot. Bonds4

About 3-amino-4-(3,3-dimethylbutoxy)benzoic acid

3-amino-4-(3,3-dimethylbutoxy)benzoic acid (PubChem CID 54957786) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-4-(3,3-dimethylbutoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3,3-dimethylbutoxy)benzoic acid
PubChem CID54957786
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-4-(3,3-dimethylbutoxy)benzoic acid
SMILESCC(C)(C)CCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19NO3/c1-13(2,3)6-7-17-11-5-4-9(12(15)16)8-10(11)14/h4-5,8H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyKSMFOVVUEINNCJ-UHFFFAOYSA-N
XLogP2.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.78
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-amino-4-(3,3-dimethylbutoxy)-N-methylbenzamide
CID 82999878
4-amino-3-(4,4-dimethylpentoxy)benzoic acid
CID 114209628
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
CID 79228420
3-amino-4-(2-methylbutan-2-yloxy)benzoic acid
CID 60987854
3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 60987478

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,3-dimethylbutoxy)benzoic acid?
The IUPAC name of 3-amino-4-(3,3-dimethylbutoxy)benzoic acid (CID 54957786) is 3-amino-4-(3,3-dimethylbutoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(3,3-dimethylbutoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(3,3-dimethylbutoxy)benzoic acid is CC(C)(C)CCOc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(3,3-dimethylbutoxy)benzoic acid?
The InChIKey is KSMFOVVUEINNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)6-7-17-11-5-4-9(12(15)16)8-10(11)14/h4-5,8H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-4-(3,3-dimethylbutoxy)benzoic acid?
3-amino-4-(3,3-dimethylbutoxy)benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,3-dimethylbutoxy)benzoic acid is sourced from PubChem (CID 54957786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).