methyl 2-amino-6-(3-hydroxybutoxy)benzoate

C12H17NO4 — CID 107341826

IUPACmethyl 2-amino-6-(3-hydroxybutoxy)benzoate
SMILESCOC(=O)c1c(N)cccc1OCCC(C)O
InChIInChI=1S/C12H17NO4/c1-8(14)6-7-17-10-5-3-4-9(13)11(10)12(15)16-2/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeyJOJJRBFCWZDPEY-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-amino-6-(3-hydroxybutoxy)benzoate

methyl 2-amino-6-(3-hydroxybutoxy)benzoate (PubChem CID 107341826) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-amino-6-(3-hydroxybutoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(3-hydroxybutoxy)benzoate
PubChem CID107341826
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 2-amino-6-(3-hydroxybutoxy)benzoate
SMILESCOC(=O)c1c(N)cccc1OCCC(C)O
InChIInChI=1S/C12H17NO4/c1-8(14)6-7-17-10-5-3-4-9(13)11(10)12(15)16-2/h3-5,8,14H,6-7,13H2,1-2H3
InChIKeyJOJJRBFCWZDPEY-UHFFFAOYSA-N
XLogP1.21
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-6-(3-hydroxybutoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-6-(3-amino-3-oxopropoxy)benzoate
CID 107341796
methyl 2-amino-6-(3-methoxypropoxy)benzoate
CID 107341764
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
methyl 2-amino-6-(2-oxo-2-propan-2-yloxyethoxy)benzoate
CID 107341945
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
2-amino-N-(3-hydroxybutyl)-6-methoxybenzamide
CID 81420949
3-(3-amino-2-methoxycarbonylphenoxy)-2,2-dimethylpropanoic acid
CID 107341870
methyl 2-amino-6-[2-oxo-2-(pentan-3-ylamino)ethoxy]benzoate
CID 107341978
2-fluoro-6-(3-hydroxybutoxy)benzoic acid
CID 107014139
methyl 2-amino-6-[(2-methylphenyl)methoxy]benzoate
CID 107341726
methyl 2-amino-6-[(4-chlorophenyl)methoxy]benzoate
CID 107341908
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-(3-hydroxybutoxy)benzoate?
The IUPAC name of methyl 2-amino-6-(3-hydroxybutoxy)benzoate (CID 107341826) is methyl 2-amino-6-(3-hydroxybutoxy)benzoate.
What is the SMILES notation for methyl 2-amino-6-(3-hydroxybutoxy)benzoate?
The canonical SMILES for methyl 2-amino-6-(3-hydroxybutoxy)benzoate is COC(=O)c1c(N)cccc1OCCC(C)O.
What is the InChIKey of methyl 2-amino-6-(3-hydroxybutoxy)benzoate?
The InChIKey is JOJJRBFCWZDPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(14)6-7-17-10-5-3-4-9(13)11(10)12(15)16-2/h3-5,8,14H,6-7,13H2,1-2H3.
What are the key properties of methyl 2-amino-6-(3-hydroxybutoxy)benzoate?
methyl 2-amino-6-(3-hydroxybutoxy)benzoate has a molecular weight of 239.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(3-hydroxybutoxy)benzoate is sourced from PubChem (CID 107341826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).