ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate

C15H18N2O2 — CID 66398304

IUPACethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1ccn(C)c1
InChIInChI=1S/C15H18N2O2/c1-3-19-15(18)13-6-4-5-7-14(13)16-10-12-8-9-17(2)11-12/h4-9,11,16H,3,10H2,1-2H3
InChIKeyZYHVRKCVODTJKA-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.81
Rot. Bonds5

About ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate

ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate (PubChem CID 66398304) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
PubChem CID66398304
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nameethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1ccn(C)c1
InChIInChI=1S/C15H18N2O2/c1-3-19-15(18)13-6-4-5-7-14(13)16-10-12-8-9-17(2)11-12/h4-9,11,16H,3,10H2,1-2H3
InChIKeyZYHVRKCVODTJKA-UHFFFAOYSA-N
XLogP2.81
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
CID 66397344
ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate
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ethyl 4-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397874
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66412680
ethyl 2-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43663374
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 3-(benzylamino)-2-methylbenzoate
CID 5127212
ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63045017
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
CID 81413023
ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate (CID 66398304) is ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate is CCOC(=O)c1ccccc1NCc1ccn(C)c1.
What is the InChIKey of ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate?
The InChIKey is ZYHVRKCVODTJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-19-15(18)13-6-4-5-7-14(13)16-10-12-8-9-17(2)11-12/h4-9,11,16H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate?
ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate is sourced from PubChem (CID 66398304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).