1-(butan-2-ylamino)-5,5-dimethylhexan-2-one

C12H25NO — CID 116556077

IUPAC1-(butan-2-ylamino)-5,5-dimethylhexan-2-one
SMILESCCC(C)NCC(=O)CCC(C)(C)C
InChIInChI=1S/C12H25NO/c1-6-10(2)13-9-11(14)7-8-12(3,4)5/h10,13H,6-9H2,1-5H3
InChIKeyITXVSSOZVJEGAW-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.77
Rot. Bonds6

About 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one

1-(butan-2-ylamino)-5,5-dimethylhexan-2-one (PubChem CID 116556077) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-(butan-2-ylamino)-5,5-dimethylhexan-2-one
PubChem CID116556077
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name1-(butan-2-ylamino)-5,5-dimethylhexan-2-one
SMILESCCC(C)NCC(=O)CCC(C)(C)C
InChIInChI=1S/C12H25NO/c1-6-10(2)13-9-11(14)7-8-12(3,4)5/h10,13H,6-9H2,1-5H3
InChIKeyITXVSSOZVJEGAW-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Tert-butylamino)-4-methylpentan-2-one
CID 2060483
2-Butanone, 3,3-dimethyl-1-[(1-methylethyl)amino]-
CID 2329819
(3S)-5-methyl-3-(methylamino)hexan-2-one
CID 59960251
1-[(2S,4R)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470738
1-[(2S,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59470886
1-(4-Fluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 72294827
1-[(2R,4S)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 121368338
1-[(2R,4R)-4-fluoropyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 121368339
6-Amino-4-(tert-butylamino)-5-fluoro-2,2-dimethylhexan-3-one
CID 132027421
1-(4,4-Dimethylpyrrolidin-2-yl)-2-fluoroethanone
CID 171733032
2-Hexanone, 5-methyl-3-(methylamino)-
CID 22981509
2,2,6,6-Tetramethyl-3-propylaminoheptane-5-one
CID 101076479

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one?
The IUPAC name of 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one (CID 116556077) is 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one?
The canonical SMILES for 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one is CCC(C)NCC(=O)CCC(C)(C)C.
What is the InChIKey of 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one?
The InChIKey is ITXVSSOZVJEGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-6-10(2)13-9-11(14)7-8-12(3,4)5/h10,13H,6-9H2,1-5H3.
What are the key properties of 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one?
1-(butan-2-ylamino)-5,5-dimethylhexan-2-one has a molecular weight of 199.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 116556077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).