4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide

C14H21NO3 — CID 78953868

IUPAC4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1cc(C)ccc1[C@H](C)O
InChIInChI=1S/C14H21NO3/c1-10-6-7-12(11(2)16)13(9-10)18-8-4-5-14(17)15-3/h6-7,9,11,16H,4-5,8H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyGHSSIGZCEMXJFM-NSHDSACASA-N
MW251.33 g/mol
LogP1.95
Rot. Bonds6

About 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide

4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide (PubChem CID 78953868) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide
PubChem CID78953868
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide
SMILESCNC(=O)CCCOc1cc(C)ccc1[C@H](C)O
InChIInChI=1S/C14H21NO3/c1-10-6-7-12(11(2)16)13(9-10)18-8-4-5-14(17)15-3/h6-7,9,11,16H,4-5,8H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyGHSSIGZCEMXJFM-NSHDSACASA-N
XLogP1.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(2-butoxy-4-methylphenyl)ethanol
CID 63650593
4-methyl-2-[4-(methylamino)-4-oxobutoxy]benzoic acid
CID 63892228
(1R)-1-(4-methyl-2-propoxyphenyl)ethanol
CID 63650759
2-[2-(1-hydroxyethyl)-5-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 63651171
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
4-(2-acetyl-4-methylphenoxy)-N-methylbutanamide
CID 63891424
(1S)-1-[2-[2-(2-methoxyethoxy)ethoxy]-4-methylphenyl]ethanol
CID 78962768
1-[4-methyl-2-(3-methylbut-3-enoxy)phenyl]ethanol
CID 114472830
methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate
CID 78933644
1-(4-methyl-2-prop-2-enoxyphenyl)ethanol
CID 63651849
5-[2-[(1R)-1-hydroxyethyl]-5-methylphenoxy]pentanenitrile
CID 55246869
5-[2-(1-hydroxyethyl)-5-methylphenoxy]pentanenitrile
CID 63650293

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide?
The IUPAC name of 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide (CID 78953868) is 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide.
What is the SMILES notation for 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide?
The canonical SMILES for 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide is CNC(=O)CCCOc1cc(C)ccc1[C@H](C)O.
What is the InChIKey of 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide?
The InChIKey is GHSSIGZCEMXJFM-NSHDSACASA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-6-7-12(11(2)16)13(9-10)18-8-4-5-14(17)15-3/h6-7,9,11,16H,4-5,8H2,1-3H3,(H,15,17)/t11-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide?
4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide has a molecular weight of 251.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]-N-methylbutanamide is sourced from PubChem (CID 78953868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).