3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one

C13H25NO — CID 116612177

IUPAC3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C13H25NO/c1-8-5-6-12(7-9(8)2)13(15)10(3)11(4)14/h8-12H,5-7,14H2,1-4H3
InChIKeyJIBSFUAQQZWCEG-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.61
Rot. Bonds3

About 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one

3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one (PubChem CID 116612177) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one
PubChem CID116612177
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C13H25NO/c1-8-5-6-12(7-9(8)2)13(15)10(3)11(4)14/h8-12H,5-7,14H2,1-4H3
InChIKeyJIBSFUAQQZWCEG-UHFFFAOYSA-N
XLogP2.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3,4-dimethylcyclohexyl)-2-(methylamino)propan-1-one
CID 164654164
3-amino-1-cyclopentyl-2-methylbutan-1-one
CID 116612102
1-(3,4-dimethylcyclohexyl)-2-methylsulfonylpropan-1-one
CID 114975406
(3-aminocyclopentyl)-(3,4-dimethylcyclohexyl)methanone
CID 116587119
2-amino-1-(3,4-dimethylcyclohexyl)propan-1-ol
CID 164658390
1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
CID 64738824
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one
CID 116707440
1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339
cis-(1R,3S)-3-[(3-amino-2-methylbutanoyl)amino]cyclopentane-1-carboxylic acid
CID 106322641
cyclopentyl-(3,4-dimethylcyclohexyl)methanone
CID 64739226
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one (CID 116612177) is 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one is CC(N)C(C)C(=O)C1CCC(C)C(C)C1.
What is the InChIKey of 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one?
The InChIKey is JIBSFUAQQZWCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-8-5-6-12(7-9(8)2)13(15)10(3)11(4)14/h8-12H,5-7,14H2,1-4H3.
What are the key properties of 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one?
3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one is sourced from PubChem (CID 116612177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).