4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one

C13H23N3O — CID 114533351

IUPAC4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one
SMILESCCC(CC)(CN)C(=O)CCc1nccn1C
InChIInChI=1S/C13H23N3O/c1-4-13(5-2,10-14)11(17)6-7-12-15-8-9-16(12)3/h8-9H,4-7,10,14H2,1-3H3
InChIKeyHJFJAUSERDEQLL-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.69
Rot. Bonds7

About 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one

4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one (PubChem CID 114533351) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one
PubChem CID114533351
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one
SMILESCCC(CC)(CN)C(=O)CCc1nccn1C
InChIInChI=1S/C13H23N3O/c1-4-13(5-2,10-14)11(17)6-7-12-15-8-9-16(12)3/h8-9H,4-7,10,14H2,1-3H3
InChIKeyHJFJAUSERDEQLL-UHFFFAOYSA-N
XLogP1.69
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529640
4-ethyl-4-methoxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 114529670
2,2-diethyl-4-[2-(1-methylimidazol-2-yl)ethylamino]-4-oxobutanoic acid
CID 61215314
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
1-(1-methylimidazol-2-yl)-4-propylheptan-3-one
CID 115811810
1-(1-aminocyclopropyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533271
3-ethyl-1-(1-methylimidazol-2-yl)pentan-3-amine
CID 114529364
methanamine;1-methyl-2-propylimidazole
CID 164902083
1-(1-methylimidazol-2-yl)heptan-4-one
CID 79761318
6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
2-fluoro-4-(1-methylimidazol-2-yl)butan-1-amine
CID 114533122

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one?
The IUPAC name of 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one (CID 114533351) is 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one.
What is the SMILES notation for 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one?
The canonical SMILES for 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one is CCC(CC)(CN)C(=O)CCc1nccn1C.
What is the InChIKey of 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one?
The InChIKey is HJFJAUSERDEQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-13(5-2,10-14)11(17)6-7-12-15-8-9-16(12)3/h8-9H,4-7,10,14H2,1-3H3.
What are the key properties of 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one?
4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one has a molecular weight of 237.35 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-4-ethyl-1-(1-methylimidazol-2-yl)hexan-3-one is sourced from PubChem (CID 114533351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).