4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol

C24H31NO4 — CID 170792834

IUPAC4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol
SMILESC=CNC.Cc1cc(-c2ccc(C#CCCO)cc2)ccc1O.OC1CCOC1
InChIInChI=1S/C17H16O2.C4H8O2.C3H7N/c1-13-12-16(9-10-17(13)19)15-7-5-14(6-8-15)4-2-3-11-18;5-4-1-2-6-3-4;1-3-4-2/h5-10,12,18-19H,3,11H2,1H3;4-5H,1-3H2;3-4H,1H2,2H3
InChIKeyUUBQRYLOYDXMRJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.22
Rot. Bonds3

About 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol

4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol (PubChem CID 170792834) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol.

Molecular Properties

Compound Name4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol
PubChem CID170792834
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol
SMILESC=CNC.Cc1cc(-c2ccc(C#CCCO)cc2)ccc1O.OC1CCOC1
InChIInChI=1S/C17H16O2.C4H8O2.C3H7N/c1-13-12-16(9-10-17(13)19)15-7-5-14(6-8-15)4-2-3-11-18;5-4-1-2-6-3-4;1-3-4-2/h5-10,12,18-19H,3,11H2,1H3;4-5H,1-3H2;3-4H,1H2,2H3
InChIKeyUUBQRYLOYDXMRJ-UHFFFAOYSA-N
XLogP3.22
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol
CID 170792835
4-[3-methyl-4-(oxolan-3-yloxy)phenyl]but-3-yn-1-ol
CID 63563810
N-[4-(4-hydroxybut-1-ynyl)phenyl]oxolane-3-carboxamide
CID 61277289
4-[3-methyl-4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
CID 63937286
4-[4-(oxan-4-yloxy)phenyl]but-3-yn-1-ol
CID 63936692
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]oxolane-3-carboxamide
CID 82766198
N-[4-(4-hydroxybut-1-ynyl)phenyl]-1,4-dioxane-2-carboxamide
CID 62805457
4-[4-(oxan-4-ylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 62383035
N-[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]oxane-3-carboxamide
CID 63333873
1-(1-methylimidazol-2-yl)ethanol;4-[4-[4-(oxan-4-yloxy)phenyl]phenyl]but-3-yn-1-ol
CID 170792492
N-methyl-4-(4-pent-1-ynylphenyl)aniline
CID 170792498
4-(3,5-dimethylphenyl)but-3-yn-1-ol
CID 60918613

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol?
The IUPAC name of 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol (CID 170792834) is 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol.
What is the SMILES notation for 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol?
The canonical SMILES for 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol is C=CNC.Cc1cc(-c2ccc(C#CCCO)cc2)ccc1O.OC1CCOC1.
What is the InChIKey of 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol?
The InChIKey is UUBQRYLOYDXMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2.C4H8O2.C3H7N/c1-13-12-16(9-10-17(13)19)15-7-5-14(6-8-15)4-2-3-11-18;5-4-1-2-6-3-4;1-3-4-2/h5-10,12,18-19H,3,11H2,1H3;4-5H,1-3H2;3-4H,1H2,2H3.
What are the key properties of 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol?
4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol has a molecular weight of 397.52 g/mol, XLogP of 3.22, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol;N-methylethenamine;oxolan-3-ol is sourced from PubChem (CID 170792834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).