N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide

C16H21NO2 — CID 54922812

IUPACN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide
SMILESCc1cc(NC(=O)CCC(C)C)ccc1C#CCO
InChIInChI=1S/C16H21NO2/c1-12(2)6-9-16(19)17-15-8-7-14(5-4-10-18)13(3)11-15/h7-8,11-12,18H,6,9-10H2,1-3H3,(H,17,19)
InChIKeyPLKKNGJJUDNUQJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.71
Rot. Bonds4

About N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide

N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide (PubChem CID 54922812) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide
PubChem CID54922812
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide
SMILESCc1cc(NC(=O)CCC(C)C)ccc1C#CCO
InChIInChI=1S/C16H21NO2/c1-12(2)6-9-16(19)17-15-8-7-14(5-4-10-18)13(3)11-15/h7-8,11-12,18H,6,9-10H2,1-3H3,(H,17,19)
InChIKeyPLKKNGJJUDNUQJ-UHFFFAOYSA-N
XLogP2.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]propanamide
CID 60803467
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]octanamide
CID 60803124
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-3-propan-2-ylurea
CID 60803087
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methylpentanamide
CID 60803615
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylpentanamide
CID 82766423
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-2-methylbenzamide
CID 60804519
N-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]-3-methoxypropanamide
CID 62590421
N-(3-amino-4-methylphenyl)-4-methylpentanamide
CID 28776905
3-chloro-N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]benzamide
CID 60804162
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
N-(3,4-dimethylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032012
N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 65434100

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide (CID 54922812) is N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide is Cc1cc(NC(=O)CCC(C)C)ccc1C#CCO.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide?
The InChIKey is PLKKNGJJUDNUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(2)6-9-16(19)17-15-8-7-14(5-4-10-18)13(3)11-15/h7-8,11-12,18H,6,9-10H2,1-3H3,(H,17,19).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide?
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide has a molecular weight of 259.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-4-methylpentanamide is sourced from PubChem (CID 54922812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).