methyl 2-amino-4-(hydroxymethyl)benzoate

C9H11NO3 — CID 602338

IUPACmethyl 2-amino-4-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(CO)cc1N
InChIInChI=1S/C9H11NO3/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4,11H,5,10H2,1H3
InChIKeyKAVHHQDCLHUMBC-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.55
Rot. Bonds2

About methyl 2-amino-4-(hydroxymethyl)benzoate

methyl 2-amino-4-(hydroxymethyl)benzoate (PubChem CID 602338) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is methyl 2-amino-4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(hydroxymethyl)benzoate
PubChem CID602338
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Namemethyl 2-amino-4-(hydroxymethyl)benzoate
SMILESCOC(=O)c1ccc(CO)cc1N
InChIInChI=1S/C9H11NO3/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4,11H,5,10H2,1H3
InChIKeyKAVHHQDCLHUMBC-UHFFFAOYSA-N
XLogP0.55
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407
methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
CID 134648563
methyl 4-(hydroxymethyl)-2-propan-2-ylbenzoate
CID 171784166
methyl 2-amino-4-(phenoxymethyl)benzoate;hydrochloride
CID 68962145
methyl 5-(hydroxymethyl)-2-sulfamoylbenzoate
CID 19812513
methyl 2-amino-4-tert-butylbenzoate
CID 45089764
methyl 2-amino-4-propanoylbenzoate
CID 134648502
methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67514430
sodium;methyl 2-amino-4-iodobenzoate;hydroxide
CID 172735794
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
methyl 2-(butanoylamino)-4-(hydroxymethyl)benzoate
CID 57443332
methyl 2-amino-4-phenylbenzoate
CID 53412316

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(hydroxymethyl)benzoate?
The IUPAC name of methyl 2-amino-4-(hydroxymethyl)benzoate (CID 602338) is methyl 2-amino-4-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 2-amino-4-(hydroxymethyl)benzoate is COC(=O)c1ccc(CO)cc1N.
What is the InChIKey of methyl 2-amino-4-(hydroxymethyl)benzoate?
The InChIKey is KAVHHQDCLHUMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-9(12)7-3-2-6(5-11)4-8(7)10/h2-4,11H,5,10H2,1H3.
What are the key properties of methyl 2-amino-4-(hydroxymethyl)benzoate?
methyl 2-amino-4-(hydroxymethyl)benzoate has a molecular weight of 181.19 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(hydroxymethyl)benzoate is sourced from PubChem (CID 602338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).