ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate

C14H16N2O2 — CID 66410244

IUPACethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccccc1NCc1cc[nH]c1
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)12-5-3-4-6-13(12)16-10-11-7-8-15-9-11/h3-9,15-16H,2,10H2,1H3
InChIKeyOOBDWKLZBXUXII-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.80
Rot. Bonds5

About ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate

ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate (PubChem CID 66410244) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate
PubChem CID66410244
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Nameethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate
SMILESCCOC(=O)c1ccccc1NCc1cc[nH]c1
InChIInChI=1S/C14H16N2O2/c1-2-18-14(17)12-5-3-4-6-13(12)16-10-11-7-8-15-9-11/h3-9,15-16H,2,10H2,1H3
InChIKeyOOBDWKLZBXUXII-UHFFFAOYSA-N
XLogP2.80
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66398304
N,N-dimethyl-2-(1H-pyrrol-3-ylmethylamino)benzamide
CID 66408086
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
CID 66397344
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-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66412680
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43663374
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate?
The IUPAC name of ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate (CID 66410244) is ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate?
The canonical SMILES for ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate is CCOC(=O)c1ccccc1NCc1cc[nH]c1.
What is the InChIKey of ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate?
The InChIKey is OOBDWKLZBXUXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-18-14(17)12-5-3-4-6-13(12)16-10-11-7-8-15-9-11/h3-9,15-16H,2,10H2,1H3.
What are the key properties of ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate?
ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate has a molecular weight of 244.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate is sourced from PubChem (CID 66410244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).