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

C13H15N3O — CID 82474092

IUPAC3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1C(=O)CCc1cccc(N)c1
InChIInChI=1S/C13H15N3O/c1-16-8-7-15-13(16)12(17)6-5-10-3-2-4-11(14)9-10/h2-4,7-9H,5-6,14H2,1H3
InChIKeyVUZRCAOETAWYQS-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.82
Rot. Bonds4

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

3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one (PubChem CID 82474092) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one
PubChem CID82474092
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one
SMILESCn1ccnc1C(=O)CCc1cccc(N)c1
InChIInChI=1S/C13H15N3O/c1-16-8-7-15-13(16)12(17)6-5-10-3-2-4-11(14)9-10/h2-4,7-9H,5-6,14H2,1H3
InChIKeyVUZRCAOETAWYQS-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
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
1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one
CID 116577218
3-(3-aminophenyl)-1-(2-amino-3-pyridinyl)propan-1-one
CID 116603498
2-(2-methylimidazol-1-yl)ethyl 3-(3-aminophenyl)propanoate
CID 80700549
3-(furan-2-yl)-1-(1-methylimidazol-2-yl)propan-1-one
CID 105101081
4-(1-methylimidazol-2-yl)-4-oxobutanoic acid
CID 80503766
3-(4-aminophenyl)-1-(1-propylimidazol-2-yl)propan-1-one
CID 116605540
3-(3-aminophenyl)-1-(2-methylphenyl)propan-1-one
CID 116603454
3-(dimethylamino)-1-(1-methylimidazol-2-yl)propan-1-one
CID 115345823
1-(2-amino-5-chloro-3-pyridinyl)-3-(3-aminophenyl)propan-1-one
CID 116603375
5-amino-1-(1-methylimidazol-2-yl)hexan-1-one
CID 116610020
3-(3-aminophenyl)-1-isoquinolin-8-ylpropan-1-one
CID 103133503

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one (CID 82474092) is 3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one is Cn1ccnc1C(=O)CCc1cccc(N)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one?
The InChIKey is VUZRCAOETAWYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16-8-7-15-13(16)12(17)6-5-10-3-2-4-11(14)9-10/h2-4,7-9H,5-6,14H2,1H3.
What are the key properties of 3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one?
3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one has a molecular weight of 229.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one is sourced from PubChem (CID 82474092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).