4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol

C21H23NO — CID 10756990

IUPAC4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol
SMILESOc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23NO/c23-21-10-8-18(9-11-21)7-4-14-22-15-12-20(13-16-22)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20,23H,12-17H2
InChIKeyYZFVGINTZAFMNW-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.70
Rot. Bonds3

About 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol

4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol (PubChem CID 10756990) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol.

Molecular Properties

Compound Name4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol
PubChem CID10756990
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol
SMILESOc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23NO/c23-21-10-8-18(9-11-21)7-4-14-22-15-12-20(13-16-22)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20,23H,12-17H2
InChIKeyYZFVGINTZAFMNW-UHFFFAOYSA-N
XLogP3.70
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol?
The IUPAC name of 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol (CID 10756990) is 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol.
What is the SMILES notation for 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol?
The canonical SMILES for 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol is Oc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol?
The InChIKey is YZFVGINTZAFMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c23-21-10-8-18(9-11-21)7-4-14-22-15-12-20(13-16-22)17-19-5-2-1-3-6-19/h1-3,5-6,8-11,20,23H,12-17H2.
What are the key properties of 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol?
4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol has a molecular weight of 305.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenol is sourced from PubChem (CID 10756990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).