[2-(aminomethyl)phenyl] acetate;oxalic acid

C11H13NO6 — CID 70035962

IUPAC[2-(aminomethyl)phenyl] acetate;oxalic acid
SMILESCC(=O)Oc1ccccc1CN.O=C(O)C(=O)O
InChIInChI=1S/C9H11NO2.C2H2O4/c1-7(11)12-9-5-3-2-4-8(9)6-10;3-1(4)2(5)6/h2-5H,6,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyJMKFLGNFMQPYDT-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.23
Rot. Bonds2

About [2-(aminomethyl)phenyl] acetate;oxalic acid

[2-(aminomethyl)phenyl] acetate;oxalic acid (PubChem CID 70035962) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is [2-(aminomethyl)phenyl] acetate;oxalic acid.

Molecular Properties

Compound Name[2-(aminomethyl)phenyl] acetate;oxalic acid
PubChem CID70035962
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name[2-(aminomethyl)phenyl] acetate;oxalic acid
SMILESCC(=O)Oc1ccccc1CN.O=C(O)C(=O)O
InChIInChI=1S/C9H11NO2.C2H2O4/c1-7(11)12-9-5-3-2-4-8(9)6-10;3-1(4)2(5)6/h2-5H,6,10H2,1H3;(H,3,4)(H,5,6)
InChIKeyJMKFLGNFMQPYDT-UHFFFAOYSA-N
XLogP0.23
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(aminomethyl)phenyl] acetate;oxalic acid 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

(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-(2-chloro-2-oxoethyl)phenyl] acetate
CID 22613781
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
[2-(aminomethyl)-4-fluorophenyl] acetate
CID 151844429
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
[2-(aminomethyl)phenyl] N-tert-butylcarbamate
CID 141322688
(2-buta-2,3-dienylphenyl) acetate
CID 91460850
[2-(aminomethyl)phenyl] pentanoate
CID 174757201
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
[2-(oxiran-2-ylmethyl)phenyl] acetate
CID 14713764

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)phenyl] acetate;oxalic acid?
The IUPAC name of [2-(aminomethyl)phenyl] acetate;oxalic acid (CID 70035962) is [2-(aminomethyl)phenyl] acetate;oxalic acid.
What is the SMILES notation for [2-(aminomethyl)phenyl] acetate;oxalic acid?
The canonical SMILES for [2-(aminomethyl)phenyl] acetate;oxalic acid is CC(=O)Oc1ccccc1CN.O=C(O)C(=O)O.
What is the InChIKey of [2-(aminomethyl)phenyl] acetate;oxalic acid?
The InChIKey is JMKFLGNFMQPYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C2H2O4/c1-7(11)12-9-5-3-2-4-8(9)6-10;3-1(4)2(5)6/h2-5H,6,10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [2-(aminomethyl)phenyl] acetate;oxalic acid?
[2-(aminomethyl)phenyl] acetate;oxalic acid has a molecular weight of 255.23 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)phenyl] acetate;oxalic acid is sourced from PubChem (CID 70035962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).