3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one

C13H23N3O — CID 116614691

IUPAC3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one
SMILESCCn1ccnc1C(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C13H23N3O/c1-5-16-7-6-15-12(16)11(17)8-10(14)9-13(2,3)4/h6-7,10H,5,8-9,14H2,1-4H3
InChIKeyUKXXBLBXZQLZMH-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.24
Rot. Bonds5

About 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one

3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one (PubChem CID 116614691) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one
PubChem CID116614691
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one
SMILESCCn1ccnc1C(=O)CC(N)CC(C)(C)C
InChIInChI=1S/C13H23N3O/c1-5-16-7-6-15-12(16)11(17)8-10(14)9-13(2,3)4/h6-7,10H,5,8-9,14H2,1-4H3
InChIKeyUKXXBLBXZQLZMH-UHFFFAOYSA-N
XLogP2.24
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one
CID 114973012
4-amino-1-(1-ethylimidazol-2-yl)-4-methylpentan-1-one
CID 116571399
1-(1-ethylimidazol-2-yl)-4-methoxy-3-methylbutan-1-one
CID 105101248
3-(4-aminophenyl)-1-(1-ethylimidazol-2-yl)butan-1-one
CID 116612792
1-(1-ethylimidazol-2-yl)-3-methoxy-3-methylbutan-1-one
CID 103023250
3-amino-1-(2-ethylpyrazol-3-yl)-5,5-dimethylhexan-1-one
CID 116614577
5-amino-1-(1-ethylimidazol-2-yl)-4-methylpentan-1-one
CID 116607603
1-(1-ethylimidazol-2-yl)-2-hydroxy-2-methylbutan-1-one
CID 103446629
2-(aminomethyl)-1-(1-ethylimidazol-2-yl)-2-methylbutan-1-one
CID 116610931
1-(1-ethylimidazol-2-yl)-3-(methylamino)propan-1-one
CID 116561163
2-(1-ethylimidazol-2-yl)-2-oxoacetic acid
CID 66669024
2-(dimethylamino)-1-(1-ethylimidazol-2-yl)-2-methylbutan-1-one
CID 79052166

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one?
The IUPAC name of 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one (CID 116614691) is 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one is CCn1ccnc1C(=O)CC(N)CC(C)(C)C.
What is the InChIKey of 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one?
The InChIKey is UKXXBLBXZQLZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-16-7-6-15-12(16)11(17)8-10(14)9-13(2,3)4/h6-7,10H,5,8-9,14H2,1-4H3.
What are the key properties of 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one?
3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one has a molecular weight of 237.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(1-ethylimidazol-2-yl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 116614691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).