2,3-dihydroxypropyl 2-amino-3-methylbenzoate

C11H15NO4 — CID 82850226

IUPAC2,3-dihydroxypropyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(O)CO)c1N
InChIInChI=1S/C11H15NO4/c1-7-3-2-4-9(10(7)12)11(15)16-6-8(14)5-13/h2-4,8,13-14H,5-6,12H2,1H3
InChIKeyPMMKIHHHOCTLPI-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.09
Rot. Bonds4

About 2,3-dihydroxypropyl 2-amino-3-methylbenzoate

2,3-dihydroxypropyl 2-amino-3-methylbenzoate (PubChem CID 82850226) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-amino-3-methylbenzoate
PubChem CID82850226
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2,3-dihydroxypropyl 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(O)CO)c1N
InChIInChI=1S/C11H15NO4/c1-7-3-2-4-9(10(7)12)11(15)16-6-8(14)5-13/h2-4,8,13-14H,5-6,12H2,1H3
InChIKeyPMMKIHHHOCTLPI-UHFFFAOYSA-N
XLogP0.09
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
CID 61322087
2,3-dihydroxypropyl 2-(2,6-dimethylanilino)pyridine-3-carboxylate
CID 21312023
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599
6-hydroxyhexyl 2-amino-3-methylbenzoate
CID 103925149
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778
bromo 2-amino-3-methylbenzoate
CID 174426723
2,3-dihydroxypropyl 2-(2,3-dimethylanilino)pyridine-3-carboxylate
CID 158575497
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
pyrimidin-2-ylmethyl 2-amino-3-methylbenzoate
CID 62700152

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-amino-3-methylbenzoate?
The IUPAC name of 2,3-dihydroxypropyl 2-amino-3-methylbenzoate (CID 82850226) is 2,3-dihydroxypropyl 2-amino-3-methylbenzoate.
What is the SMILES notation for 2,3-dihydroxypropyl 2-amino-3-methylbenzoate?
The canonical SMILES for 2,3-dihydroxypropyl 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCC(O)CO)c1N.
What is the InChIKey of 2,3-dihydroxypropyl 2-amino-3-methylbenzoate?
The InChIKey is PMMKIHHHOCTLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7-3-2-4-9(10(7)12)11(15)16-6-8(14)5-13/h2-4,8,13-14H,5-6,12H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 2-amino-3-methylbenzoate?
2,3-dihydroxypropyl 2-amino-3-methylbenzoate has a molecular weight of 225.24 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-amino-3-methylbenzoate is sourced from PubChem (CID 82850226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).