ethane;1-(propan-2-ylamino)butan-2-one

C9H21NO — CID 176992456

IUPACethane;1-(propan-2-ylamino)butan-2-one
SMILESCC.CCC(=O)CNC(C)C
InChIInChI=1S/C7H15NO.C2H6/c1-4-7(9)5-8-6(2)3;1-2/h6,8H,4-5H2,1-3H3;1-2H3
InChIKeyXWGCXLROKVIGAA-UHFFFAOYSA-N
MW159.27 g/mol
LogP1.99
Rot. Bonds4

About ethane;1-(propan-2-ylamino)butan-2-one

ethane;1-(propan-2-ylamino)butan-2-one (PubChem CID 176992456) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is ethane;1-(propan-2-ylamino)butan-2-one.

Molecular Properties

Compound Nameethane;1-(propan-2-ylamino)butan-2-one
PubChem CID176992456
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Nameethane;1-(propan-2-ylamino)butan-2-one
SMILESCC.CCC(=O)CNC(C)C
InChIInChI=1S/C7H15NO.C2H6/c1-4-7(9)5-8-6(2)3;1-2/h6,8H,4-5H2,1-3H3;1-2H3
InChIKeyXWGCXLROKVIGAA-UHFFFAOYSA-N
XLogP1.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(2-oxobutylamino)ethyl]amino]ethyl]amino]ethyl]-2-(propan-2-ylamino)acetamide
CID 163498678
[2-(propan-2-ylamino)acetyl] 2-(propan-2-ylamino)acetate
CID 174576653
N-(2-oxobutyl)-4-(propan-2-ylamino)butanamide
CID 126587174
1-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethylamino]butan-2-one
CID 176580900
5-(diethylamino)-1-(propan-2-ylamino)hexan-2-one
CID 159728000
3-ethyl-1-(propan-2-ylamino)pentan-2-one
CID 116554985
N-(8-oxodecyl)-2-(propan-2-ylamino)acetamide
CID 156798496
ethane;propyl 2-(propan-2-ylamino)acetate
CID 158517744
1-(propan-2-ylamino)hex-5-en-2-one
CID 116554839
1,7-bis(propan-2-ylamino)heptan-2-one
CID 87627017
1-cyclopropyl-2-(propan-2-ylamino)ethanone
CID 116554980
2-(ethylamino)-3-methyl-N-(2-oxobutyl)butanamide
CID 155432667

Frequently Asked Questions

What is the IUPAC name of ethane;1-(propan-2-ylamino)butan-2-one?
The IUPAC name of ethane;1-(propan-2-ylamino)butan-2-one (CID 176992456) is ethane;1-(propan-2-ylamino)butan-2-one.
What is the SMILES notation for ethane;1-(propan-2-ylamino)butan-2-one?
The canonical SMILES for ethane;1-(propan-2-ylamino)butan-2-one is CC.CCC(=O)CNC(C)C.
What is the InChIKey of ethane;1-(propan-2-ylamino)butan-2-one?
The InChIKey is XWGCXLROKVIGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.C2H6/c1-4-7(9)5-8-6(2)3;1-2/h6,8H,4-5H2,1-3H3;1-2H3.
What are the key properties of ethane;1-(propan-2-ylamino)butan-2-one?
ethane;1-(propan-2-ylamino)butan-2-one has a molecular weight of 159.27 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(propan-2-ylamino)butan-2-one is sourced from PubChem (CID 176992456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).