ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate

C15H18N2O2 — CID 71537103

IUPACethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(CN)cc1
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)14-4-3-9-17(14)11-13-7-5-12(10-16)6-8-13/h3-9H,2,10-11,16H2,1H3
InChIKeyGTJFSLDAZLMLFN-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.17
Rot. Bonds5

About ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate

ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 71537103) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
PubChem CID71537103
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nameethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(CN)cc1
InChIInChI=1S/C15H18N2O2/c1-2-19-15(18)14-4-3-9-17(14)11-13-7-5-12(10-16)6-8-13/h3-9H,2,10-11,16H2,1H3
InChIKeyGTJFSLDAZLMLFN-UHFFFAOYSA-N
XLogP2.17
TPSA57.25 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 ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537102
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
ethyl 1-[(3,4-difluorophenyl)methyl]pyrrole-2-carboxylate
CID 105422073
ethyl 1-(furan-3-ylmethyl)pyrrole-2-carboxylate
CID 105422133
ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422122
ethyl 1-[(1-methylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 105422066
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrrole-2-carboxylate
CID 107044007
ethyl 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421948
ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate
CID 105421966
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrole-2-carboxylate
CID 102604433
ethyl 1-[(2-bromo-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421975
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 102604440

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate (CID 71537103) is ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccc(CN)cc1.
What is the InChIKey of ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is GTJFSLDAZLMLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-2-19-15(18)14-4-3-9-17(14)11-13-7-5-12(10-16)6-8-13/h3-9H,2,10-11,16H2,1H3.
What are the key properties of ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate?
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71537103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).