2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide

C22H39NO — CID 174845109

IUPAC2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccccc1.CCC(C)CCCC(C)C
InChIInChI=1S/C12H17NO.C10H22/c1-4-12(2,3)11(14)13-10-8-6-5-7-9-10;1-5-10(4)8-6-7-9(2)3/h5-9H,4H2,1-3H3,(H,13,14);9-10H,5-8H2,1-4H3
InChIKeyJLSDWQOUTBKLCB-UHFFFAOYSA-N
MW333.56 g/mol
LogP6.92
Rot. Bonds8

About 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide

2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide (PubChem CID 174845109) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide.

Molecular Properties

Compound Name2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide
PubChem CID174845109
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide
SMILESCCC(C)(C)C(=O)Nc1ccccc1.CCC(C)CCCC(C)C
InChIInChI=1S/C12H17NO.C10H22/c1-4-12(2,3)11(14)13-10-8-6-5-7-9-10;1-5-10(4)8-6-7-9(2)3/h5-9H,4H2,1-3H3,(H,13,14);9-10H,5-8H2,1-4H3
InChIKeyJLSDWQOUTBKLCB-UHFFFAOYSA-N
XLogP6.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dimethyl-N-phenylbutanamide;5,5-dimethyl-1-phenylheptan-4-one;ethane
CID 159590223
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
CID 59104816
2,3-dichloro-2-methyl-N-phenylpentanamide
CID 154355250
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
2,2-dimethyl-N-(phenylsulfamoyl)butanamide;ethane;2-methylbutane
CID 91132595
N-[4-[2-(hydroxyamino)-2-oxo-1-phenylethyl]phenyl]-2,2-dimethylbutanamide
CID 87444428
2,2-dimethyl-N-[3-[(2-phenylacetyl)amino]phenyl]butanamide
CID 160938577
2-fluoro-2-methyl-N-phenylbutanamide
CID 132540278
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
5-anilino-4,4-dimethyl-5-oxopentanoic acid
CID 826118
2-methyl-N-phenyl-2-propan-2-yloxypropanamide
CID 177401592
3-methoxy-2,2-dimethyl-N-phenylpropanamide
CID 70245295

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide?
The IUPAC name of 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide (CID 174845109) is 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide.
What is the SMILES notation for 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide?
The canonical SMILES for 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide is CCC(C)(C)C(=O)Nc1ccccc1.CCC(C)CCCC(C)C.
What is the InChIKey of 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide?
The InChIKey is JLSDWQOUTBKLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C10H22/c1-4-12(2,3)11(14)13-10-8-6-5-7-9-10;1-5-10(4)8-6-7-9(2)3/h5-9H,4H2,1-3H3,(H,13,14);9-10H,5-8H2,1-4H3.
What are the key properties of 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide?
2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide has a molecular weight of 333.56 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyloctane;2,2-dimethyl-N-phenylbutanamide is sourced from PubChem (CID 174845109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).