(3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one

C15H23NO2 — CID 101204595

IUPAC(3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one
SMILESCOc1ccc(N[C@@H](CC(C)(C)C)C(C)=O)cc1
InChIInChI=1S/C15H23NO2/c1-11(17)14(10-15(2,3)4)16-12-6-8-13(18-5)9-7-12/h6-9,14,16H,10H2,1-5H3/t14-/m0/s1
InChIKeyMUOQJKVZSVLQKZ-AWEZNQCLSA-N
MW249.35 g/mol
LogP3.50
Rot. Bonds5

About (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one

(3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one (PubChem CID 101204595) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one
PubChem CID101204595
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one
SMILESCOc1ccc(N[C@@H](CC(C)(C)C)C(C)=O)cc1
InChIInChI=1S/C15H23NO2/c1-11(17)14(10-15(2,3)4)16-12-6-8-13(18-5)9-7-12/h6-9,14,16H,10H2,1-5H3/t14-/m0/s1
InChIKeyMUOQJKVZSVLQKZ-AWEZNQCLSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyanilino)-4,4-dimethylpentanoic acid
CID 62950052
4-methoxy-2-(4-methoxyanilino)-4-methylpentanamide
CID 106675870
2-(4-methoxyanilino)butanamide
CID 61005469
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
methyl 2-anilino-4,4-dimethylpentanoate
CID 55156393
2-(4-fluoroanilino)-4,4-dimethylpentanamide
CID 55156388
2-(4-methoxyanilino)-N'-methylbutanediamide
CID 66429484
2-anilino-4,4-dimethylpentanamide
CID 62950049
4-methoxy-2-(4-methoxyanilino)-4-methylpentan-1-ol
CID 106676177
(4R)-4-(4-methoxyanilino)-6-methylheptan-2-one
CID 11425205
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one?
The IUPAC name of (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one (CID 101204595) is (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one.
What is the SMILES notation for (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one?
The canonical SMILES for (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one is COc1ccc(N[C@@H](CC(C)(C)C)C(C)=O)cc1.
What is the InChIKey of (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one?
The InChIKey is MUOQJKVZSVLQKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(17)14(10-15(2,3)4)16-12-6-8-13(18-5)9-7-12/h6-9,14,16H,10H2,1-5H3/t14-/m0/s1.
What are the key properties of (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one?
(3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one has a molecular weight of 249.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyanilino)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 101204595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).