4-amino-4-ethyl-2,2,6-trimethylheptan-3-one

C12H25NO — CID 167343881

IUPAC4-amino-4-ethyl-2,2,6-trimethylheptan-3-one
SMILESCCC(N)(CC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-12(13,8-9(2)3)10(14)11(4,5)6/h9H,7-8,13H2,1-6H3
InChIKeyBETWLFFICZWCGU-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.76
Rot. Bonds4

About 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one

4-amino-4-ethyl-2,2,6-trimethylheptan-3-one (PubChem CID 167343881) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one.

Molecular Properties

Compound Name4-amino-4-ethyl-2,2,6-trimethylheptan-3-one
PubChem CID167343881
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name4-amino-4-ethyl-2,2,6-trimethylheptan-3-one
SMILESCCC(N)(CC(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-12(13,8-9(2)3)10(14)11(4,5)6/h9H,7-8,13H2,1-6H3
InChIKeyBETWLFFICZWCGU-UHFFFAOYSA-N
XLogP2.76
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
5-amino-5-ethyl-2-methylheptan-4-one
CID 116592612
2-amino-2-(aminomethyl)-4-methylpentanoic acid
CID 11019164
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
(4S)-4-amino-4,6-dimethylheptan-3-one
CID 138509881
(2R)-2-amino-2,4-dimethylpentanamide
CID 14037824
2-aminobutan-2-yl (2S)-2-amino-4-methylpentanoate
CID 139681724
3-amino-5-methylhexan-3-ol
CID 19828897
3-amino-3-ethyl-8-methylnonan-4-one
CID 116592714
(2S)-2-ethyl-2-hydroxy-4-methylpentanamide
CID 175974916
2-amino-2-ethyl-N,N-dimethylbutanamide;hydrochloride
CID 86674742
2-amino-6-borono-2-(2-methylpropyl)hexanoic acid;hydrochloride
CID 87173180

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one?
The IUPAC name of 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one (CID 167343881) is 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one.
What is the SMILES notation for 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one?
The canonical SMILES for 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one is CCC(N)(CC(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one?
The InChIKey is BETWLFFICZWCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-7-12(13,8-9(2)3)10(14)11(4,5)6/h9H,7-8,13H2,1-6H3.
What are the key properties of 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one?
4-amino-4-ethyl-2,2,6-trimethylheptan-3-one has a molecular weight of 199.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-ethyl-2,2,6-trimethylheptan-3-one is sourced from PubChem (CID 167343881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).