(4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide

C12H17NO2 — CID 68997524

IUPAC(4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide
SMILESCc1cc(C)cc([C@@H](O)CCC(N)=O)c1
InChIInChI=1S/C12H17NO2/c1-8-5-9(2)7-10(6-8)11(14)3-4-12(13)15/h5-7,11,14H,3-4H2,1-2H3,(H2,13,15)/t11-/m0/s1
InChIKeyJAKFLHHPOSQARH-NSHDSACASA-N
MW207.27 g/mol
LogP1.60
Rot. Bonds4

About (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide

(4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide (PubChem CID 68997524) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide.

Molecular Properties

Compound Name(4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide
PubChem CID68997524
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide
SMILESCc1cc(C)cc([C@@H](O)CCC(N)=O)c1
InChIInChI=1S/C12H17NO2/c1-8-5-9(2)7-10(6-8)11(14)3-4-12(13)15/h5-7,11,14H,3-4H2,1-2H3,(H2,13,15)/t11-/m0/s1
InChIKeyJAKFLHHPOSQARH-NSHDSACASA-N
XLogP1.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylphenyl)-4,4,4-trifluorobutan-1-ol
CID 64565140
4-(2,5-dimethylphenyl)-4-hydroxybutanamide
CID 82112992
1-(3-amino-5-methylphenyl)butan-1-ol
CID 131048981
3-(dimethylamino)-1-(3,5-dimethylphenyl)propan-1-ol
CID 115345859
1-(3,5-dimethylphenyl)-3-methylsulfanylpropan-1-ol
CID 63900161
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
3-amino-1-(3-fluoro-5-methylphenyl)propan-1-ol
CID 84769044
1-(3,5-dimethylphenyl)hex-5-en-1-ol
CID 115804298
4-hydroxy-4-(4-methoxy-3-propan-2-ylphenyl)butanamide
CID 112510486
5-hydroxy-5-(4-methoxy-3-methylphenyl)pentanamide
CID 112510105
4-(4-ethoxy-2,5-dimethylphenyl)-4-hydroxybutanamide
CID 112510492
1-(3-bromo-5-methylphenyl)-4-ethylsulfonylbutan-1-ol
CID 115803665

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide?
The IUPAC name of (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide (CID 68997524) is (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide.
What is the SMILES notation for (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide?
The canonical SMILES for (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide is Cc1cc(C)cc([C@@H](O)CCC(N)=O)c1.
What is the InChIKey of (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide?
The InChIKey is JAKFLHHPOSQARH-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-5-9(2)7-10(6-8)11(14)3-4-12(13)15/h5-7,11,14H,3-4H2,1-2H3,(H2,13,15)/t11-/m0/s1.
What are the key properties of (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide?
(4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide has a molecular weight of 207.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,5-dimethylphenyl)-4-hydroxybutanamide is sourced from PubChem (CID 68997524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).