N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide

C16H25NO3 — CID 66107103

IUPACN-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)NCC(C)CCO)c1
InChIInChI=1S/C16H25NO3/c1-13-5-3-6-15(11-13)20-10-4-7-16(19)17-12-14(2)8-9-18/h3,5-6,11,14,18H,4,7-10,12H2,1-2H3,(H,17,19)
InChIKeyYRIWNHOENCZBJW-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.29
Rot. Bonds9

About N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide

N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide (PubChem CID 66107103) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
PubChem CID66107103
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)NCC(C)CCO)c1
InChIInChI=1S/C16H25NO3/c1-13-5-3-6-15(11-13)20-10-4-7-16(19)17-12-14(2)8-9-18/h3,5-6,11,14,18H,4,7-10,12H2,1-2H3,(H,17,19)
InChIKeyYRIWNHOENCZBJW-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.29
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

N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide
CID 113273658
N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide
CID 113275332
N-(6-hydroxyhexyl)-4-(3-methylphenoxy)butanamide
CID 103919173
3-(2,5-dimethylphenoxy)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66107764
4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
CID 78786017
N-(2,2-difluoro-3-hydroxypropyl)-4-(3-methylphenoxy)butanamide
CID 104858238
N-(3-aminobutyl)-3-(3-methylphenoxy)propanamide;hydrochloride
CID 119497343
N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide
CID 114306528
N-(4-hydroxy-2-methylbutyl)-3-(4-methoxyphenoxy)propanamide
CID 66109025
4-(3-methylphenoxy)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butanamide
CID 46512708
N-(1-hydroxybutan-2-yl)-4-(3-methylphenoxy)butanamide
CID 43390335
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-(3-methylphenoxy)butanamide
CID 103798718

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide (CID 66107103) is N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide is Cc1cccc(OCCCC(=O)NCC(C)CCO)c1.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide?
The InChIKey is YRIWNHOENCZBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13-5-3-6-15(11-13)20-10-4-7-16(19)17-12-14(2)8-9-18/h3,5-6,11,14,18H,4,7-10,12H2,1-2H3,(H,17,19).
What are the key properties of N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide?
N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide has a molecular weight of 279.38 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 66107103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).