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

C13H19NO3 — CID 115547343

IUPAC2-amino-3-(3,3-dimethylbutoxy)benzoic acid
SMILESCC(C)(C)CCOc1cccc(C(=O)O)c1N
InChIInChI=1S/C13H19NO3/c1-13(2,3)7-8-17-10-6-4-5-9(11(10)14)12(15)16/h4-6H,7-8,14H2,1-3H3,(H,15,16)
InChIKeyFYKCZWKMVHXDBV-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.78
Rot. Bonds4

About 2-amino-3-(3,3-dimethylbutoxy)benzoic acid

2-amino-3-(3,3-dimethylbutoxy)benzoic acid (PubChem CID 115547343) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-amino-3-(3,3-dimethylbutoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(3,3-dimethylbutoxy)benzoic acid
PubChem CID115547343
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-amino-3-(3,3-dimethylbutoxy)benzoic acid
SMILESCC(C)(C)CCOc1cccc(C(=O)O)c1N
InChIInChI=1S/C13H19NO3/c1-13(2,3)7-8-17-10-6-4-5-9(11(10)14)12(15)16/h4-6H,7-8,14H2,1-3H3,(H,15,16)
InChIKeyFYKCZWKMVHXDBV-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

2-amino-3-(3,3-dimethylbutoxy)benzamide
CID 115547344
2-amino-3-butoxybenzoic acid
CID 61039870
2-amino-3-(3,3-dimethylbutoxy)phenol
CID 114764205
2-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564090
2-amino-3-octoxybenzoic acid
CID 113333300
2-(3,3-dimethylbutoxy)-3-ethoxybenzoic acid
CID 61481125
2-(3,3-dimethylbutoxy)-6-methylsulfanylbenzoic acid
CID 113386258
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
2-amino-3-(4,4,4-trifluorobutoxy)benzamide
CID 82787642
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
2-amino-3-[(4-bromophenyl)methoxy]benzoic acid
CID 82831410

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,3-dimethylbutoxy)benzoic acid?
The IUPAC name of 2-amino-3-(3,3-dimethylbutoxy)benzoic acid (CID 115547343) is 2-amino-3-(3,3-dimethylbutoxy)benzoic acid.
What is the SMILES notation for 2-amino-3-(3,3-dimethylbutoxy)benzoic acid?
The canonical SMILES for 2-amino-3-(3,3-dimethylbutoxy)benzoic acid is CC(C)(C)CCOc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(3,3-dimethylbutoxy)benzoic acid?
The InChIKey is FYKCZWKMVHXDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)7-8-17-10-6-4-5-9(11(10)14)12(15)16/h4-6H,7-8,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-3-(3,3-dimethylbutoxy)benzoic acid?
2-amino-3-(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 2-amino-3-(3,3-dimethylbutoxy)benzoic acid is sourced from PubChem (CID 115547343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).