4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one

C12H23NO — CID 116553232

IUPAC4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one
SMILESCC1CCC(C(=O)CCCN)CC1C
InChIInChI=1S/C12H23NO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h9-11H,3-8,13H2,1-2H3
InChIKeyUMTUASRZYDPDJD-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.37
Rot. Bonds4

About 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one

4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one (PubChem CID 116553232) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one
PubChem CID116553232
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one
SMILESCC1CCC(C(=O)CCCN)CC1C
InChIInChI=1S/C12H23NO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h9-11H,3-8,13H2,1-2H3
InChIKeyUMTUASRZYDPDJD-UHFFFAOYSA-N
XLogP2.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one
CID 116578415
1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
CID 79953893
3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116581016
1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one
CID 90160805
2-cyclobutyl-1-(3,4-dimethylcyclohexyl)ethanone
CID 103167882
1-(3,4-dimethylcyclohexyl)but-3-en-1-one
CID 116659531
1-(3,4-dimethylcyclohexyl)-3-phenylpropan-1-one
CID 64739627
1-(3,4-dimethylcyclohexyl)-3-piperidin-2-ylpropan-1-one
CID 116563596
7-amino-1-cyclopentylheptan-1-one
CID 116551360
1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339
1-(3,4-dimethylcyclohexyl)-2-propylsulfanylethanone
CID 65129585

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one?
The IUPAC name of 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one (CID 116553232) is 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one.
What is the SMILES notation for 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one?
The canonical SMILES for 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one is CC1CCC(C(=O)CCCN)CC1C.
What is the InChIKey of 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one?
The InChIKey is UMTUASRZYDPDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-9-5-6-11(8-10(9)2)12(14)4-3-7-13/h9-11H,3-8,13H2,1-2H3.
What are the key properties of 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one?
4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one is sourced from PubChem (CID 116553232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).