4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol

C15H16N2O2 — CID 65323683

IUPAC4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(Cn2ccnc2)c1
InChIInChI=1S/C15H16N2O2/c1-19-15-6-5-13(4-2-3-9-18)14(10-15)11-17-8-7-16-12-17/h5-8,10,12,18H,3,9,11H2,1H3
InChIKeyNSDMMJZNVVABQK-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.67
Rot. Bonds4

About 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol

4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol (PubChem CID 65323683) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol
PubChem CID65323683
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol
SMILESCOc1ccc(C#CCCO)c(Cn2ccnc2)c1
InChIInChI=1S/C15H16N2O2/c1-19-15-6-5-13(4-2-3-9-18)14(10-15)11-17-8-7-16-12-17/h5-8,10,12,18H,3,9,11H2,1H3
InChIKeyNSDMMJZNVVABQK-UHFFFAOYSA-N
XLogP1.67
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methoxy-2-[(5-methylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 65323694
1-[(2,5-dimethoxyphenyl)methyl]imidazole
CID 82079239
4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
4-[4-methoxy-2-(pyrazin-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 65322768
4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187
4-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]but-3-yn-1-ol
CID 65323850
1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79379703
4-[2-(furan-2-ylmethoxymethyl)-4-methoxyphenyl]but-3-yn-1-ol
CID 65323507
4-[4-methoxy-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 65322907
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544

Frequently Asked Questions

What is the IUPAC name of 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol (CID 65323683) is 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol is COc1ccc(C#CCCO)c(Cn2ccnc2)c1.
What is the InChIKey of 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol?
The InChIKey is NSDMMJZNVVABQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-19-15-6-5-13(4-2-3-9-18)14(10-15)11-17-8-7-16-12-17/h5-8,10,12,18H,3,9,11H2,1H3.
What are the key properties of 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol?
4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol has a molecular weight of 256.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol is sourced from PubChem (CID 65323683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).