4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one

C14H17N3O — CID 83971191

IUPAC4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1cc(C)nc1-c1cccc(N)c1
InChIInChI=1S/C14H17N3O/c1-10-9-17(7-6-11(2)18)14(16-10)12-4-3-5-13(15)8-12/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyLKGVWHDMXHWBRF-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.42
Rot. Bonds4

About 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one

4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one (PubChem CID 83971191) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one
PubChem CID83971191
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1cc(C)nc1-c1cccc(N)c1
InChIInChI=1S/C14H17N3O/c1-10-9-17(7-6-11(2)18)14(16-10)12-4-3-5-13(15)8-12/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyLKGVWHDMXHWBRF-UHFFFAOYSA-N
XLogP2.42
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.42
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

3-[4-methyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]aniline
CID 83971170
2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid
CID 45156617
4-(1-butyl-4-methylimidazol-2-yl)aniline
CID 83971208
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 4764221
3-(1-benzyl-4-methylimidazol-2-yl)phenol
CID 83971137
methyl 4-[4-(3-aminophenyl)pyrazol-1-yl]butanoate
CID 63338020
3-[2-(3-aminophenyl)imidazol-1-yl]-2-methylpropanamide
CID 60812856
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
CID 82149839
2-[2-(4-aminophenyl)-4-methylimidazol-1-yl]-N,N-diethylacetamide
CID 83971194
3-[1-[(4-chlorophenyl)methyl]-4-methylimidazol-2-yl]phenol
CID 83971139
3-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrazol-4-yl]aniline
CID 114787430
4-(3-aminophenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 82226719

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one?
The IUPAC name of 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one (CID 83971191) is 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one.
What is the SMILES notation for 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one?
The canonical SMILES for 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one is CC(=O)CCn1cc(C)nc1-c1cccc(N)c1.
What is the InChIKey of 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one?
The InChIKey is LKGVWHDMXHWBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-9-17(7-6-11(2)18)14(16-10)12-4-3-5-13(15)8-12/h3-5,8-9H,6-7,15H2,1-2H3.
What are the key properties of 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one?
4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one has a molecular weight of 243.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminophenyl)-4-methylimidazol-1-yl]butan-2-one is sourced from PubChem (CID 83971191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).