4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol

C17H23NO — CID 79184277

IUPAC4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1CN(Cc2ccc(C#CCCO)cc2)CC1C
InChIInChI=1S/C17H23NO/c1-14-11-18(12-15(14)2)13-17-8-6-16(7-9-17)5-3-4-10-19/h6-9,14-15,19H,4,10-13H2,1-2H3
InChIKeyNIWNIFDFSFKBHS-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.51
Rot. Bonds3

About 4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol

4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol (PubChem CID 79184277) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
PubChem CID79184277
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
SMILESCC1CN(Cc2ccc(C#CCCO)cc2)CC1C
InChIInChI=1S/C17H23NO/c1-14-11-18(12-15(14)2)13-17-8-6-16(7-9-17)5-3-4-10-19/h6-9,14-15,19H,4,10-13H2,1-2H3
InChIKeyNIWNIFDFSFKBHS-UHFFFAOYSA-N
XLogP2.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.51
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-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol (CID 79184277) is 4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol is CC1CN(Cc2ccc(C#CCCO)cc2)CC1C.
What is the InChIKey of 4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
The InChIKey is NIWNIFDFSFKBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-14-11-18(12-15(14)2)13-17-8-6-16(7-9-17)5-3-4-10-19/h6-9,14-15,19H,4,10-13H2,1-2H3.
What are the key properties of 4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol?
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol has a molecular weight of 257.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79184277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).