1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane

C14H18N2O2 — CID 154695186

IUPAC1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane
SMILESCC.Nc1ccc(Cn2cccc2C(=O)O)cc1
InChIInChI=1S/C12H12N2O2.C2H6/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;1-2/h1-7H,8,13H2,(H,15,16);1-2H3
InChIKeyRVZHJQOHBBOIMQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.84
Rot. Bonds3

About 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane

1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane (PubChem CID 154695186) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane
PubChem CID154695186
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane
SMILESCC.Nc1ccc(Cn2cccc2C(=O)O)cc1
InChIInChI=1S/C12H12N2O2.C2H6/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;1-2/h1-7H,8,13H2,(H,15,16);1-2H3
InChIKeyRVZHJQOHBBOIMQ-UHFFFAOYSA-N
XLogP2.84
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid
CID 154695147
1-[[4-(4-pentylphenyl)phenyl]methyl]pyrrole-2-carboxylic acid
CID 67750719
1-(1-benzylpyrrol-2-yl)-2-chloro-2-methylpropan-1-one;ethane
CID 142905461
1-[(3-bromo-4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113218
1-benzyl-N-methoxypyrrole-2-carboxamide
CID 52568041
1-[(4-chlorophenyl)methyl]pyrrole-2-carbohydrazide
CID 24711857
1-[(5-bromothiophen-3-yl)methyl]pyrrole-2-carboxylic acid
CID 131036390
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
1-(2-methylsulfonylethyl)pyrrole-2-carboxylic acid
CID 60926704
1-[(4-methoxy-3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79113726
1-benzyl-N-[(2S)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83029854

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane?
The IUPAC name of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane (CID 154695186) is 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane?
The canonical SMILES for 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane is CC.Nc1ccc(Cn2cccc2C(=O)O)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane?
The InChIKey is RVZHJQOHBBOIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C2H6/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16;1-2/h1-7H,8,13H2,(H,15,16);1-2H3.
What are the key properties of 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane?
1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane has a molecular weight of 246.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]pyrrole-2-carboxylic acid;ethane is sourced from PubChem (CID 154695186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).