4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one

C17H35NO — CID 121263476

IUPAC4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one
SMILESCC(C)CC(C)(C)C(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C17H35NO/c1-12(2)11-17(9,10)13(18-16(6,7)8)14(19)15(3,4)5/h12-13,18H,11H2,1-10H3
InChIKeyWVQDMVOEZVJCPX-UHFFFAOYSA-N
MW269.47 g/mol
LogP4.43
Rot. Bonds5

About 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one

4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one (PubChem CID 121263476) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one.

Molecular Properties

Compound Name4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one
PubChem CID121263476
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC Name4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one
SMILESCC(C)CC(C)(C)C(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C17H35NO/c1-12(2)11-17(9,10)13(18-16(6,7)8)14(19)15(3,4)5/h12-13,18H,11H2,1-10H3
InChIKeyWVQDMVOEZVJCPX-UHFFFAOYSA-N
XLogP4.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane
CID 157099721
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
CID 130318731
(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one
CID 59750018
(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
(2R)-1-[(2S)-2-(tert-butylamino)propoxy]-2-fluoro-4,4-dimethylpentan-3-one
CID 171587537
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
N-(3,5-dimethyl-2-oxohexan-3-yl)acetamide
CID 163676270
(5-amino-2,7,7-trimethyl-6-oxooctan-4-yl) 2-(tert-butylamino)propanoate
CID 91549710
(2R)-2-amino-2,4-dimethylpentanamide
CID 14037824
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
CID 138500390
(2S)-2-(tert-butylamino)-N-[(2S)-4,4-dimethyl-3-oxopentan-2-yl]-3-methylbutanamide
CID 166671320

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one?
The IUPAC name of 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one (CID 121263476) is 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one.
What is the SMILES notation for 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one?
The canonical SMILES for 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one is CC(C)CC(C)(C)C(NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one?
The InChIKey is WVQDMVOEZVJCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO/c1-12(2)11-17(9,10)13(18-16(6,7)8)14(19)15(3,4)5/h12-13,18H,11H2,1-10H3.
What are the key properties of 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one?
4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one has a molecular weight of 269.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2,2,5,5,7-pentamethyloctan-3-one is sourced from PubChem (CID 121263476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).