ethyl 3-(aminomethyl)-2-hydroxybenzoate

C10H13NO3 — CID 117275304

IUPACethyl 3-(aminomethyl)-2-hydroxybenzoate
SMILESCCOC(=O)c1cccc(CN)c1O
InChIInChI=1S/C10H13NO3/c1-2-14-10(13)8-5-3-4-7(6-11)9(8)12/h3-5,12H,2,6,11H2,1H3
InChIKeyVLIIPANKWZKCCB-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.03
Rot. Bonds3

About ethyl 3-(aminomethyl)-2-hydroxybenzoate

ethyl 3-(aminomethyl)-2-hydroxybenzoate (PubChem CID 117275304) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-2-hydroxybenzoate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-2-hydroxybenzoate
PubChem CID117275304
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 3-(aminomethyl)-2-hydroxybenzoate
SMILESCCOC(=O)c1cccc(CN)c1O
InChIInChI=1S/C10H13NO3/c1-2-14-10(13)8-5-3-4-7(6-11)9(8)12/h3-5,12H,2,6,11H2,1H3
InChIKeyVLIIPANKWZKCCB-UHFFFAOYSA-N
XLogP1.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-ethyl-2-hydroxybenzoate
CID 101432634
ethyl 2-hydroxy-3-prop-2-enylbenzoate
CID 71331435
ethyl 3-amino-2-hydroxybenzoate;hydrochloride
CID 117046540
ethyl 2-(aminomethyl)-6-methylbenzoate;hydrochloride
CID 121231840
ethyl 2-amino-3-propylbenzoate
CID 60835647
acetic acid;ethyl 2-ethylbenzoate
CID 162337312
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
ethyl 3-ethylsulfanyl-2-iodobenzoate
CID 91876292

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-2-hydroxybenzoate?
The IUPAC name of ethyl 3-(aminomethyl)-2-hydroxybenzoate (CID 117275304) is ethyl 3-(aminomethyl)-2-hydroxybenzoate.
What is the SMILES notation for ethyl 3-(aminomethyl)-2-hydroxybenzoate?
The canonical SMILES for ethyl 3-(aminomethyl)-2-hydroxybenzoate is CCOC(=O)c1cccc(CN)c1O.
What is the InChIKey of ethyl 3-(aminomethyl)-2-hydroxybenzoate?
The InChIKey is VLIIPANKWZKCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-14-10(13)8-5-3-4-7(6-11)9(8)12/h3-5,12H,2,6,11H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-2-hydroxybenzoate?
ethyl 3-(aminomethyl)-2-hydroxybenzoate has a molecular weight of 195.22 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-2-hydroxybenzoate is sourced from PubChem (CID 117275304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).