3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine

C17H21FN2O — CID 134394833

IUPAC3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine
SMILESCON1CC=C(c2ccc(C#CCN(C)C)c(F)c2)CC1
InChIInChI=1S/C17H21FN2O/c1-19(2)10-4-5-15-6-7-16(13-17(15)18)14-8-11-20(21-3)12-9-14/h6-8,13H,9-12H2,1-3H3
InChIKeyCBIIMUPBRYHWOC-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.39
Rot. Bonds3

About 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine

3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine (PubChem CID 134394833) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine
PubChem CID134394833
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine
SMILESCON1CC=C(c2ccc(C#CCN(C)C)c(F)c2)CC1
InChIInChI=1S/C17H21FN2O/c1-19(2)10-4-5-15-6-7-16(13-17(15)18)14-8-11-20(21-3)12-9-14/h6-8,13H,9-12H2,1-3H3
InChIKeyCBIIMUPBRYHWOC-UHFFFAOYSA-N
XLogP2.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine?
The IUPAC name of 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine (CID 134394833) is 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine is CON1CC=C(c2ccc(C#CCN(C)C)c(F)c2)CC1.
What is the InChIKey of 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine?
The InChIKey is CBIIMUPBRYHWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-19(2)10-4-5-15-6-7-16(13-17(15)18)14-8-11-20(21-3)12-9-14/h6-8,13H,9-12H2,1-3H3.
What are the key properties of 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine?
3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine has a molecular weight of 288.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(1-methoxy-3,6-dihydro-2H-pyridin-4-yl)phenyl]-N,N-dimethylprop-2-yn-1-amine is sourced from PubChem (CID 134394833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).