ethane;methyl 3-amino-2-(methylamino)benzoate

C11H18N2O2 — CID 144759892

IUPACethane;methyl 3-amino-2-(methylamino)benzoate
SMILESCC.CNc1c(N)cccc1C(=O)OC
InChIInChI=1S/C9H12N2O2.C2H6/c1-11-8-6(9(12)13-2)4-3-5-7(8)10;1-2/h3-5,11H,10H2,1-2H3;1-2H3
InChIKeyGHXHOYJGHGBZSK-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.12
Rot. Bonds2

About ethane;methyl 3-amino-2-(methylamino)benzoate

ethane;methyl 3-amino-2-(methylamino)benzoate (PubChem CID 144759892) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethane;methyl 3-amino-2-(methylamino)benzoate.

Molecular Properties

Compound Nameethane;methyl 3-amino-2-(methylamino)benzoate
PubChem CID144759892
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethane;methyl 3-amino-2-(methylamino)benzoate
SMILESCC.CNc1c(N)cccc1C(=O)OC
InChIInChI=1S/C9H12N2O2.C2H6/c1-11-8-6(9(12)13-2)4-3-5-7(8)10;1-2/h3-5,11H,10H2,1-2H3;1-2H3
InChIKeyGHXHOYJGHGBZSK-UHFFFAOYSA-N
XLogP2.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.12
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

dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 112578045
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
methyl 3-amino-2-(4-methoxyanilino)benzoate
CID 115933795
methyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578793
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate
CID 115933991
methyl 3-amino-2-(4-methylsulfanylanilino)benzoate
CID 115933878
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-amino-2-(methylamino)benzoate?
The IUPAC name of ethane;methyl 3-amino-2-(methylamino)benzoate (CID 144759892) is ethane;methyl 3-amino-2-(methylamino)benzoate.
What is the SMILES notation for ethane;methyl 3-amino-2-(methylamino)benzoate?
The canonical SMILES for ethane;methyl 3-amino-2-(methylamino)benzoate is CC.CNc1c(N)cccc1C(=O)OC.
What is the InChIKey of ethane;methyl 3-amino-2-(methylamino)benzoate?
The InChIKey is GHXHOYJGHGBZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C2H6/c1-11-8-6(9(12)13-2)4-3-5-7(8)10;1-2/h3-5,11H,10H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-amino-2-(methylamino)benzoate?
ethane;methyl 3-amino-2-(methylamino)benzoate has a molecular weight of 210.28 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-amino-2-(methylamino)benzoate is sourced from PubChem (CID 144759892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).