4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one

C14H25N3O — CID 114272855

IUPAC4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one
SMILESCn1cnc(C(=O)CCC(CCN)C(C)(C)C)c1
InChIInChI=1S/C14H25N3O/c1-14(2,3)11(7-8-15)5-6-13(18)12-9-17(4)10-16-12/h9-11H,5-8,15H2,1-4H3
InChIKeyYCPJTPCUZPBQJF-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.39
Rot. Bonds6

About 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one

4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one (PubChem CID 114272855) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one
PubChem CID114272855
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one
SMILESCn1cnc(C(=O)CCC(CCN)C(C)(C)C)c1
InChIInChI=1S/C14H25N3O/c1-14(2,3)11(7-8-15)5-6-13(18)12-9-17(4)10-16-12/h9-11H,5-8,15H2,1-4H3
InChIKeyYCPJTPCUZPBQJF-UHFFFAOYSA-N
XLogP2.39
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one (CID 114272855) is 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one is Cn1cnc(C(=O)CCC(CCN)C(C)(C)C)c1.
What is the InChIKey of 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one?
The InChIKey is YCPJTPCUZPBQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-14(2,3)11(7-8-15)5-6-13(18)12-9-17(4)10-16-12/h9-11H,5-8,15H2,1-4H3.
What are the key properties of 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one?
4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one has a molecular weight of 251.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5,5-dimethyl-1-(1-methylimidazol-4-yl)hexan-1-one is sourced from PubChem (CID 114272855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).