2-amino-6-(butan-2-yloxymethyl)benzoic acid

C12H17NO3 — CID 104825450

IUPAC2-amino-6-(butan-2-yloxymethyl)benzoic acid
SMILESCCC(C)OCc1cccc(N)c1C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-8(2)16-7-9-5-4-6-10(13)11(9)12(14)15/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyOQMOFMPZTWKQKX-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.28
Rot. Bonds5

About 2-amino-6-(butan-2-yloxymethyl)benzoic acid

2-amino-6-(butan-2-yloxymethyl)benzoic acid (PubChem CID 104825450) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-amino-6-(butan-2-yloxymethyl)benzoic acid.

Molecular Properties

Compound Name2-amino-6-(butan-2-yloxymethyl)benzoic acid
PubChem CID104825450
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-amino-6-(butan-2-yloxymethyl)benzoic acid
SMILESCCC(C)OCc1cccc(N)c1C(=O)O
InChIInChI=1S/C12H17NO3/c1-3-8(2)16-7-9-5-4-6-10(13)11(9)12(14)15/h4-6,8H,3,7,13H2,1-2H3,(H,14,15)
InChIKeyOQMOFMPZTWKQKX-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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

1,2-bis(butan-2-yloxymethyl)benzene
CID 21285753
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
2-amino-6-[(2-methylsulfanylphenoxy)methyl]benzoic acid
CID 104825491
2-amino-6-(2-ethylhexoxymethyl)benzoic acid
CID 104825406
2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoic acid
CID 104825495
2-amino-6-(4-methoxybutan-2-yloxy)benzoic acid
CID 107341428
2-amino-6-[[ethyl(2-ethylbutyl)amino]methyl]benzoic acid
CID 104824377
butan-2-yl 2-amino-6-fluorobenzoate
CID 60904386
4-(butan-2-yloxymethyl)-3-methylbenzoic acid
CID 114485753
2-amino-6-methoxybenzoic acid;hydrochloride
CID 46735179
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
2-amino-6-[(2-cyanophenoxy)methyl]benzoic acid
CID 104825344

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(butan-2-yloxymethyl)benzoic acid?
The IUPAC name of 2-amino-6-(butan-2-yloxymethyl)benzoic acid (CID 104825450) is 2-amino-6-(butan-2-yloxymethyl)benzoic acid.
What is the SMILES notation for 2-amino-6-(butan-2-yloxymethyl)benzoic acid?
The canonical SMILES for 2-amino-6-(butan-2-yloxymethyl)benzoic acid is CCC(C)OCc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-(butan-2-yloxymethyl)benzoic acid?
The InChIKey is OQMOFMPZTWKQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-8(2)16-7-9-5-4-6-10(13)11(9)12(14)15/h4-6,8H,3,7,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-6-(butan-2-yloxymethyl)benzoic acid?
2-amino-6-(butan-2-yloxymethyl)benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(butan-2-yloxymethyl)benzoic acid is sourced from PubChem (CID 104825450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).