1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one

C13H17N3O — CID 80579355

IUPAC1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2cccc(N)c2)c1=O
InChIInChI=1S/C13H17N3O/c1-10(2)16-7-6-15(13(16)17)9-11-4-3-5-12(14)8-11/h3-8,10H,9,14H2,1-2H3
InChIKeyDBLQSPRGYBUENW-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.86
Rot. Bonds3

About 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one

1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one (PubChem CID 80579355) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one
PubChem CID80579355
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2cccc(N)c2)c1=O
InChIInChI=1S/C13H17N3O/c1-10(2)16-7-6-15(13(16)17)9-11-4-3-5-12(14)8-11/h3-8,10H,9,14H2,1-2H3
InChIKeyDBLQSPRGYBUENW-UHFFFAOYSA-N
XLogP1.86
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[(3-amino-4-bromophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 115557408
1-[(3-amino-5-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 81149894
1-[(5-amino-2-methoxyphenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 80579623
1-[(6-hydrazinyl-3-pyridinyl)methyl]-3-propan-2-ylimidazol-2-one
CID 80582629
1-[[3-(aminomethyl)phenyl]methyl]-3-ethylimidazol-2-one
CID 80579479
1-[(3-aminophenyl)methyl]pyrimidine-2,4-dione
CID 43120905
1-[3-(2-aminophenoxy)propyl]-3-propan-2-ylimidazol-2-one
CID 80579728
5-methyl-4-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]furan-2-carbohydrazide
CID 80582703
1-[(5-aminoquinolin-8-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80579624
3-methyl-4-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]benzamide
CID 114485990
1-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80663789
2-[(3-aminophenyl)methyl]-4,7-dimethylisoindole-1,3-dione
CID 103429560

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one (CID 80579355) is 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(Cc2cccc(N)c2)c1=O.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is DBLQSPRGYBUENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(2)16-7-6-15(13(16)17)9-11-4-3-5-12(14)8-11/h3-8,10H,9,14H2,1-2H3.
What are the key properties of 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one?
1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 231.30 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80579355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).