4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol

C18H22N2O2 — CID 161301526

IUPAC4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol
SMILESOCCC#Cc1ccncc1.OCCCCc1ccncc1
InChIInChI=1S/C9H13NO.C9H9NO/c2*11-8-2-1-3-9-4-6-10-7-5-9/h4-7,11H,1-3,8H2;4-7,11H,2,8H2
InChIKeyVHRLHNFVZWXBDU-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.21
Rot. Bonds5

About 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol

4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol (PubChem CID 161301526) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol.

Molecular Properties

Compound Name4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol
PubChem CID161301526
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol
SMILESOCCC#Cc1ccncc1.OCCCCc1ccncc1
InChIInChI=1S/C9H13NO.C9H9NO/c2*11-8-2-1-3-9-4-6-10-7-5-9/h4-7,11H,1-3,8H2;4-7,11H,2,8H2
InChIKeyVHRLHNFVZWXBDU-UHFFFAOYSA-N
XLogP2.21
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol?
The IUPAC name of 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol (CID 161301526) is 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol.
What is the SMILES notation for 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol?
The canonical SMILES for 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol is OCCC#Cc1ccncc1.OCCCCc1ccncc1.
What is the InChIKey of 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol?
The InChIKey is VHRLHNFVZWXBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C9H9NO/c2*11-8-2-1-3-9-4-6-10-7-5-9/h4-7,11H,1-3,8H2;4-7,11H,2,8H2.
What are the key properties of 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol?
4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol has a molecular weight of 298.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-4-ylbutan-1-ol;4-pyridin-4-ylbut-3-yn-1-ol is sourced from PubChem (CID 161301526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).