methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate

C10H14N2O3 — CID 122501341

IUPACmethyl 4-amino-3-(aminomethyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(CN)c(N)c(OC)c1
InChIInChI=1S/C10H14N2O3/c1-14-8-4-6(10(13)15-2)3-7(5-11)9(8)12/h3-4H,5,11-12H2,1-2H3
InChIKeyXQUVEKVLUWAAGT-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.52
Rot. Bonds3

About methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate

methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate (PubChem CID 122501341) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(aminomethyl)-5-methoxybenzoate
PubChem CID122501341
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 4-amino-3-(aminomethyl)-5-methoxybenzoate
SMILESCOC(=O)c1cc(CN)c(N)c(OC)c1
InChIInChI=1S/C10H14N2O3/c1-14-8-4-6(10(13)15-2)3-7(5-11)9(8)12/h3-4H,5,11-12H2,1-2H3
InChIKeyXQUVEKVLUWAAGT-UHFFFAOYSA-N
XLogP0.52
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(2-aminopropyl)-5-methoxybenzoate
CID 166807553
methyl 3-amino-5-methoxy-4-methylbenzoate
CID 14760985
methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate
CID 67562567
methyl 3-(aminomethyl)-4-hydroxybenzoate;hydrochloride
CID 46786076
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
methyl 5-(aminomethyl)-4-methoxypyridine-2-carboxylate
CID 166869376
methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate
CID 156895990
methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 3-amino-5-methoxy-4-(methylamino)benzoate
CID 129205768
methyl 3-amino-4-(ethylamino)-5-methoxybenzoate
CID 129231428
methyl 4-cyano-3-ethyl-5-methoxybenzoate
CID 134613499

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate?
The IUPAC name of methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate (CID 122501341) is methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate.
What is the SMILES notation for methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate?
The canonical SMILES for methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate is COC(=O)c1cc(CN)c(N)c(OC)c1.
What is the InChIKey of methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate?
The InChIKey is XQUVEKVLUWAAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-14-8-4-6(10(13)15-2)3-7(5-11)9(8)12/h3-4H,5,11-12H2,1-2H3.
What are the key properties of methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate?
methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate has a molecular weight of 210.23 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(aminomethyl)-5-methoxybenzoate is sourced from PubChem (CID 122501341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).