1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one

C13H15N3O — CID 116577218

IUPAC1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one
SMILESCn1ccnc1CC(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H15N3O/c1-16-6-5-15-13(16)9-12(17)8-10-3-2-4-11(14)7-10/h2-7H,8-9,14H2,1H3
InChIKeyFFUBUVFAFIGTLL-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.36
Rot. Bonds4

About 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one

1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one (PubChem CID 116577218) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one
PubChem CID116577218
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one
SMILESCn1ccnc1CC(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H15N3O/c1-16-6-5-15-13(16)9-12(17)8-10-3-2-4-11(14)7-10/h2-7H,8-9,14H2,1H3
InChIKeyFFUBUVFAFIGTLL-UHFFFAOYSA-N
XLogP1.36
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.36
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-aminophenyl)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 114533349
3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558685
3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one
CID 82474092
1-(3-aminophenyl)-3-(3-hydroxyphenyl)propan-2-one
CID 116577080
1-(3-bromophenyl)-3-(1-propylimidazol-2-yl)propan-2-one
CID 79743617
3-[(1-methylimidazol-2-yl)methoxy]aniline
CID 39201154
1-(3-aminophenyl)-3-quinolin-4-ylpropan-2-one
CID 116577142
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79133511
3-amino-N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 60946346
1-anilino-3-(1-methylimidazol-2-yl)propan-2-one
CID 116555402
methyl 2-[2-[(3-aminophenyl)methyl]imidazol-1-yl]acetate
CID 82558676
1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 116597700

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one?
The IUPAC name of 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one (CID 116577218) is 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one?
The canonical SMILES for 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one is Cn1ccnc1CC(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one?
The InChIKey is FFUBUVFAFIGTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16-6-5-15-13(16)9-12(17)8-10-3-2-4-11(14)7-10/h2-7H,8-9,14H2,1H3.
What are the key properties of 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one?
1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one has a molecular weight of 229.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one is sourced from PubChem (CID 116577218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).