3-amino-3-(3,3-dimethylbutoxy)butan-2-one

C10H21NO2 — CID 174294149

IUPAC3-amino-3-(3,3-dimethylbutoxy)butan-2-one
SMILESCC(=O)C(C)(N)OCCC(C)(C)C
InChIInChI=1S/C10H21NO2/c1-8(12)10(5,11)13-7-6-9(2,3)4/h6-7,11H2,1-5H3
InChIKeyXSWTXFNRSIQWGL-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.70
Rot. Bonds4

About 3-amino-3-(3,3-dimethylbutoxy)butan-2-one

3-amino-3-(3,3-dimethylbutoxy)butan-2-one (PubChem CID 174294149) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-amino-3-(3,3-dimethylbutoxy)butan-2-one.

Molecular Properties

Compound Name3-amino-3-(3,3-dimethylbutoxy)butan-2-one
PubChem CID174294149
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-amino-3-(3,3-dimethylbutoxy)butan-2-one
SMILESCC(=O)C(C)(N)OCCC(C)(C)C
InChIInChI=1S/C10H21NO2/c1-8(12)10(5,11)13-7-6-9(2,3)4/h6-7,11H2,1-5H3
InChIKeyXSWTXFNRSIQWGL-UHFFFAOYSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbutyl 2-amino-2-methylpropanoate
CID 66227109
2-amino-2-(3,3-dimethylbutoxy)propanal
CID 174246951
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 546092
2-(3,3-dimethylbutoxy)-2-methylpropan-1-ol
CID 123870350
3,3-dimethylbutyl 2-amino-4-oxopentanoate
CID 150524137
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
1-[2-(3,3-dimethylbutoxy)ethoxy]propan-2-one
CID 157295783
3,3-dimethylbutyl (2S)-2-amino-3,3-dimethylbutanoate
CID 66226213
3,3-dimethylbutyl 2-[acetyl(methyl)amino]acetate
CID 78863396
methyl 2-amino-3-(3,3-dimethylbutoxy)-2-methylpropanoate
CID 66226341
3-amino-3-methylbutan-2-one
CID 4913006

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,3-dimethylbutoxy)butan-2-one?
The IUPAC name of 3-amino-3-(3,3-dimethylbutoxy)butan-2-one (CID 174294149) is 3-amino-3-(3,3-dimethylbutoxy)butan-2-one.
What is the SMILES notation for 3-amino-3-(3,3-dimethylbutoxy)butan-2-one?
The canonical SMILES for 3-amino-3-(3,3-dimethylbutoxy)butan-2-one is CC(=O)C(C)(N)OCCC(C)(C)C.
What is the InChIKey of 3-amino-3-(3,3-dimethylbutoxy)butan-2-one?
The InChIKey is XSWTXFNRSIQWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-8(12)10(5,11)13-7-6-9(2,3)4/h6-7,11H2,1-5H3.
What are the key properties of 3-amino-3-(3,3-dimethylbutoxy)butan-2-one?
3-amino-3-(3,3-dimethylbutoxy)butan-2-one has a molecular weight of 187.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,3-dimethylbutoxy)butan-2-one is sourced from PubChem (CID 174294149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).