ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate

C16H24N2O3 — CID 115935039

IUPACethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)CC1CCCOC1
InChIInChI=1S/C16H24N2O3/c1-3-21-16(19)13-7-4-8-14(17)15(13)18(2)10-12-6-5-9-20-11-12/h4,7-8,12H,3,5-6,9-11,17H2,1-2H3
InChIKeyQDRKJDMWEQCPOQ-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.31
Rot. Bonds5

About ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate

ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate (PubChem CID 115935039) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate
PubChem CID115935039
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N)c1N(C)CC1CCCOC1
InChIInChI=1S/C16H24N2O3/c1-3-21-16(19)13-7-4-8-14(17)15(13)18(2)10-12-6-5-9-20-11-12/h4,7-8,12H,3,5-6,9-11,17H2,1-2H3
InChIKeyQDRKJDMWEQCPOQ-UHFFFAOYSA-N
XLogP2.31
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate 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

ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate
CID 115546164
2-amino-N-methyl-N-(oxan-3-ylmethyl)benzamide;hydrochloride
CID 119945322
ethyl 3-amino-2-[cyclohexyl(methyl)amino]benzoate
CID 115933967
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017
1-[2-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 63711171
ethyl 3-amino-2-[cyclopentyl(2-hydroxyethyl)amino]benzoate
CID 115934585
ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate
CID 115545114
ethyl 3-amino-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]benzoate
CID 113476165
ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
ethyl 2-[cyclopentylmethyl(methyl)amino]pyridine-3-carboxylate
CID 133469103
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate (CID 115935039) is ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate is CCOC(=O)c1cccc(N)c1N(C)CC1CCCOC1.
What is the InChIKey of ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate?
The InChIKey is QDRKJDMWEQCPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-21-16(19)13-7-4-8-14(17)15(13)18(2)10-12-6-5-9-20-11-12/h4,7-8,12H,3,5-6,9-11,17H2,1-2H3.
What are the key properties of ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate?
ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate has a molecular weight of 292.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate is sourced from PubChem (CID 115935039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).