(3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide

C13H19NO3 — CID 123476714

IUPAC(3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide
SMILESC[C@H](COc1ccc(CCO)cc1)CC(N)=O
InChIInChI=1S/C13H19NO3/c1-10(8-13(14)16)9-17-12-4-2-11(3-5-12)6-7-15/h2-5,10,15H,6-9H2,1H3,(H2,14,16)/t10-/m0/s1
InChIKeyQIRLSVKMWRIMBY-JTQLQIEISA-N
MW237.30 g/mol
LogP1.11
Rot. Bonds7

About (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide

(3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide (PubChem CID 123476714) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide.

Molecular Properties

Compound Name(3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide
PubChem CID123476714
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide
SMILESC[C@H](COc1ccc(CCO)cc1)CC(N)=O
InChIInChI=1S/C13H19NO3/c1-10(8-13(14)16)9-17-12-4-2-11(3-5-12)6-7-15/h2-5,10,15H,6-9H2,1H3,(H2,14,16)/t10-/m0/s1
InChIKeyQIRLSVKMWRIMBY-JTQLQIEISA-N
XLogP1.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]ethanol
CID 107709363
2-[4-(2,2-dimethoxyethoxy)phenyl]ethanol
CID 69168508
methyl (2R)-2-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 107708333
[4-[5-[4-(aminomethyl)phenoxy]-2,4-dimethylpentoxy]phenyl]methanamine
CID 143390890
2-[4-(2-methylbutoxy)phenyl]ethanamine
CID 62105840
3-[4-(2-hydroxyethyl)phenoxy]butan-2-one
CID 107709225
4-(4-methoxyphenoxy)-3-methylbutanoic acid
CID 112508051
(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767
5-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(methylamino)pentanamide
CID 107709955
3-[4-(aminomethyl)phenoxy]-2-methylpropanamide
CID 43311802
3-[4-(2-hydroxyethyl)phenoxy]-2-(propan-2-ylamino)propanenitrile
CID 107709808
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide?
The IUPAC name of (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide (CID 123476714) is (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide.
What is the SMILES notation for (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide?
The canonical SMILES for (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide is C[C@H](COc1ccc(CCO)cc1)CC(N)=O.
What is the InChIKey of (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide?
The InChIKey is QIRLSVKMWRIMBY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(8-13(14)16)9-17-12-4-2-11(3-5-12)6-7-15/h2-5,10,15H,6-9H2,1H3,(H2,14,16)/t10-/m0/s1.
What are the key properties of (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide?
(3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide has a molecular weight of 237.30 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(2-hydroxyethyl)phenoxy]-3-methylbutanamide is sourced from PubChem (CID 123476714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).