ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate

C15H22N2O3 — CID 82747937

IUPACethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C)C2CCOC2C)c1N
InChIInChI=1S/C15H22N2O3/c1-4-19-15(18)11-6-5-7-13(14(11)16)17(3)12-8-9-20-10(12)2/h5-7,10,12H,4,8-9,16H2,1-3H3
InChIKeyKRBLXNOUMZSFBW-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.06
Rot. Bonds4

About ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate

ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate (PubChem CID 82747937) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate
PubChem CID82747937
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C)C2CCOC2C)c1N
InChIInChI=1S/C15H22N2O3/c1-4-19-15(18)11-6-5-7-13(14(11)16)17(3)12-8-9-20-10(12)2/h5-7,10,12H,4,8-9,16H2,1-3H3
InChIKeyKRBLXNOUMZSFBW-UHFFFAOYSA-N
XLogP2.06
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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-[methyl(oxolan-2-ylmethyl)amino]benzoate
CID 115545114
ethyl 2-amino-3-[methyl(2-methylbutyl)amino]benzoate
CID 113332566
N'-hydroxy-2-[methyl-(2-methyloxolan-3-yl)amino]benzenecarboximidamide
CID 82739305
ethyl 2-amino-3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzoate
CID 115545575
(1R)-1-[2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol
CID 82742779
methyl 2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoate
CID 82968974
ethyl 2-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoate
CID 115545135
ethyl 2-amino-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzoate
CID 115546701
ethyl 3-amino-2-[cyclopropylmethyl(methyl)amino]benzoate
CID 112578270
ethyl 2-amino-3-(oxan-2-ylmethoxy)benzoate
CID 61375362
ethyl 2-amino-3-[(2,2-dimethyloxan-4-yl)amino]benzoate
CID 83035256
ethyl 2-amino-3-cyclopentylsulfanylbenzoate
CID 113333459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate?
The IUPAC name of ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate (CID 82747937) is ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate is CCOC(=O)c1cccc(N(C)C2CCOC2C)c1N.
What is the InChIKey of ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate?
The InChIKey is KRBLXNOUMZSFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-19-15(18)11-6-5-7-13(14(11)16)17(3)12-8-9-20-10(12)2/h5-7,10,12H,4,8-9,16H2,1-3H3.
What are the key properties of ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate?
ethyl 2-amino-3-[methyl-(2-methyloxolan-3-yl)amino]benzoate has a molecular weight of 278.35 g/mol, XLogP of 2.06, 4 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-(2-methyloxolan-3-yl)amino]benzoate is sourced from PubChem (CID 82747937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).