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

C15H22N2O3 — CID 115545114

IUPACethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C)CC2CCCO2)c1N
InChIInChI=1S/C15H22N2O3/c1-3-19-15(18)12-7-4-8-13(14(12)16)17(2)10-11-6-5-9-20-11/h4,7-8,11H,3,5-6,9-10,16H2,1-2H3
InChIKeySSEARMWASTUCAK-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.06
Rot. Bonds5

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

ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate (PubChem CID 115545114) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate
PubChem CID115545114
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C)CC2CCCO2)c1N
InChIInChI=1S/C15H22N2O3/c1-3-19-15(18)12-7-4-8-13(14(12)16)17(2)10-11-6-5-9-20-11/h4,7-8,11H,3,5-6,9-10,16H2,1-2H3
InChIKeySSEARMWASTUCAK-UHFFFAOYSA-N
XLogP2.06
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
CID 61375362
ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate
CID 82747937
methyl 2-amino-3-[methyl(oxan-3-ylmethyl)amino]benzoate
CID 115546164
ethyl 2-amino-3-[methyl(2-methylbutyl)amino]benzoate
CID 113332566
2-amino-N-ethyl-3-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 62660157
2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 61431770
3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80796745
4-methyl-2-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 55057250
2-amino-3-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 55100104
ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
CID 115545135
methyl 2-amino-3-(oxolan-2-ylmethylsulfanyl)benzoate
CID 106495160
ethyl 3-amino-2-[methyl(oxan-3-ylmethyl)amino]benzoate
CID 115935039

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate (CID 115545114) is ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate is CCOC(=O)c1cccc(N(C)CC2CCCO2)c1N.
What is the InChIKey of ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate?
The InChIKey is SSEARMWASTUCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-19-15(18)12-7-4-8-13(14(12)16)17(2)10-11-6-5-9-20-11/h4,7-8,11H,3,5-6,9-10,16H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate?
ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[methyl(oxolan-2-ylmethyl)amino]benzoate is sourced from PubChem (CID 115545114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).