1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one

C13H27NO — CID 118265066

IUPAC1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one
SMILESCCC(C)NCC(=O)C(C)(CC)C(C)C
InChIInChI=1S/C13H27NO/c1-7-11(5)14-9-12(15)13(6,8-2)10(3)4/h10-11,14H,7-9H2,1-6H3
InChIKeyYJVCOTROEMZJFN-UHFFFAOYSA-N
MW213.36 g/mol
LogP3.02
Rot. Bonds7

About 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one

1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one (PubChem CID 118265066) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one
PubChem CID118265066
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one
SMILESCCC(C)NCC(=O)C(C)(CC)C(C)C
InChIInChI=1S/C13H27NO/c1-7-11(5)14-9-12(15)13(6,8-2)10(3)4/h10-11,14H,7-9H2,1-6H3
InChIKeyYJVCOTROEMZJFN-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(butan-2-ylamino)-5,5-dimethylhexan-2-one
CID 116556077
methyl (2R)-2-ethyl-2,3-dimethylbutanoate
CID 118967887
2-(butan-2-ylamino)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62521063
2-(butan-2-ylamino)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]acetamide
CID 107865562
2-[[(2S)-butan-2-yl]amino]-N-[2-[[2-[[(2R)-butan-2-yl]amino]acetyl]amino]ethyl]acetamide
CID 26058062
propan-2-yl 2-ethyl-2,3-dimethylbutanoate
CID 87568455
2-[[(2S)-butan-2-yl]amino]-N,N-dimethylacetamide
CID 28565761
1-(azocan-1-yl)-2-(butan-2-ylamino)ethanone
CID 60671529
3,4-diamino-1-(butan-2-ylamino)butan-2-one
CID 163702186
2-(butan-2-ylamino)-1-cyclobutylethanone
CID 116556299
1-(butan-2-ylamino)but-3-yn-2-one
CID 116556183
1-(butan-2-ylamino)-4-methylpent-4-en-2-one
CID 116556260

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one?
The IUPAC name of 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one (CID 118265066) is 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one?
The canonical SMILES for 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one is CCC(C)NCC(=O)C(C)(CC)C(C)C.
What is the InChIKey of 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one?
The InChIKey is YJVCOTROEMZJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-7-11(5)14-9-12(15)13(6,8-2)10(3)4/h10-11,14H,7-9H2,1-6H3.
What are the key properties of 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one?
1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one has a molecular weight of 213.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-3-ethyl-3,4-dimethylpentan-2-one is sourced from PubChem (CID 118265066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).