1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone

C13H14N2O — CID 84750947

IUPAC1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2ccc(N)cc2)c1
InChIInChI=1S/C13H14N2O/c1-10(16)12-6-7-15(9-12)8-11-2-4-13(14)5-3-11/h2-7,9H,8,14H2,1H3
InChIKeyATISGUVSSSKVGN-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.32
Rot. Bonds3

About 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone

1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone (PubChem CID 84750947) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone
PubChem CID84750947
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2ccc(N)cc2)c1
InChIInChI=1S/C13H14N2O/c1-10(16)12-6-7-15(9-12)8-11-2-4-13(14)5-3-11/h2-7,9H,8,14H2,1H3
InChIKeyATISGUVSSSKVGN-UHFFFAOYSA-N
XLogP2.32
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
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-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone 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-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone
CID 79107356
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]ethanone
CID 79107037
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone
CID 82919579
1-[1-(2-hydroxyethyl)pyrrol-3-yl]ethanone
CID 79106828
1-(1-propylpyrrol-3-yl)ethanone
CID 15439782
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]ethanone
CID 79106517
1-(1-prop-2-enylpyrrol-3-yl)ethanone
CID 79002419
1-(1-aminopyrrol-3-yl)ethanone
CID 140996254
1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 79106608
1-[1-[(4-methoxy-3-nitrophenyl)methyl]pyrrol-3-yl]ethanone
CID 79107568
(1-benzylpyrrol-3-yl)-phenylmethanone
CID 134907398
1-[1-[2-(4-methoxyphenyl)ethyl]pyrrol-3-yl]ethanone
CID 79106081

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone (CID 84750947) is 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone is CC(=O)c1ccn(Cc2ccc(N)cc2)c1.
What is the InChIKey of 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is ATISGUVSSSKVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10(16)12-6-7-15(9-12)8-11-2-4-13(14)5-3-11/h2-7,9H,8,14H2,1H3.
What are the key properties of 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone?
1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 214.27 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 84750947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).