3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine

C18H17F2NO — CID 91115628

IUPAC3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine
SMILESCOc1ccc(C#CCN(C)C)c(-c2ccc(F)cc2F)c1
InChIInChI=1S/C18H17F2NO/c1-21(2)10-4-5-13-6-8-15(22-3)12-17(13)16-9-7-14(19)11-18(16)20/h6-9,11-12H,10H2,1-3H3
InChIKeyWEYJGDVBDZVBKX-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.55
Rot. Bonds3

About 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine

3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine (PubChem CID 91115628) has the molecular formula C18H17F2NO and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine
PubChem CID91115628
Molecular FormulaC18H17F2NO
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine
SMILESCOc1ccc(C#CCN(C)C)c(-c2ccc(F)cc2F)c1
InChIInChI=1S/C18H17F2NO/c1-21(2)10-4-5-13-6-8-15(22-3)12-17(13)16-9-7-14(19)11-18(16)20/h6-9,11-12H,10H2,1-3H3
InChIKeyWEYJGDVBDZVBKX-UHFFFAOYSA-N
XLogP3.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
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 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine?
The IUPAC name of 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine (CID 91115628) is 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine?
The canonical SMILES for 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine is COc1ccc(C#CCN(C)C)c(-c2ccc(F)cc2F)c1.
What is the InChIKey of 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine?
The InChIKey is WEYJGDVBDZVBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO/c1-21(2)10-4-5-13-6-8-15(22-3)12-17(13)16-9-7-14(19)11-18(16)20/h6-9,11-12H,10H2,1-3H3.
What are the key properties of 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine?
3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine has a molecular weight of 301.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-difluorophenyl)-4-methoxyphenyl]-N,N-dimethylprop-2-yn-1-amine is sourced from PubChem (CID 91115628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).