N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide

C14H17NO2 — CID 60803475

IUPACN-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)c(C#CCO)c1
InChIInChI=1S/C14H17NO2/c1-10(2)14(17)15-13-7-6-11(3)9-12(13)5-4-8-16/h6-7,9-10,16H,8H2,1-3H3,(H,15,17)
InChIKeyTXDDEGMSXHPZBM-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.93
Rot. Bonds2

About N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide

N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide (PubChem CID 60803475) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
PubChem CID60803475
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide
SMILESCc1ccc(NC(=O)C(C)C)c(C#CCO)c1
InChIInChI=1S/C14H17NO2/c1-10(2)14(17)15-13-7-6-11(3)9-12(13)5-4-8-16/h6-7,9-10,16H,8H2,1-3H3,(H,15,17)
InChIKeyTXDDEGMSXHPZBM-UHFFFAOYSA-N
XLogP1.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.93
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-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3-methylbutanamide
CID 60804524
ethyl N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]carbamate
CID 60813703
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylbutanamide
CID 82766895
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
CID 82766205
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-pyridin-2-ylacetamide
CID 60802619
3-cyclopentyl-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]propanamide
CID 60803312
4,5-dichloro-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1H-pyrrole-2-carboxamide
CID 60805065
1-ethyl-N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]pyrrole-2-carboxamide
CID 60803131
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methylpentanamide
CID 82766423
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-2-carboxamide
CID 81331233
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide (CID 60803475) is N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide is Cc1ccc(NC(=O)C(C)C)c(C#CCO)c1.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide?
The InChIKey is TXDDEGMSXHPZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10(2)14(17)15-13-7-6-11(3)9-12(13)5-4-8-16/h6-7,9-10,16H,8H2,1-3H3,(H,15,17).
What are the key properties of N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide?
N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide has a molecular weight of 231.29 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 60803475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).