3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine

C16H23F2NO2 — CID 79343595

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C16H23F2NO2/c1-4-8-19-11-12(3)9-13-6-7-14(21-16(17)18)15(10-13)20-5-2/h6-7,9-10,16,19H,4-5,8,11H2,1-3H3
InChIKeyFZUYQTUDXDVSPI-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.09
Rot. Bonds9

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 79343595) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine
PubChem CID79343595
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNCC(C)=Cc1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C16H23F2NO2/c1-4-8-19-11-12(3)9-13-6-7-14(21-16(17)18)15(10-13)20-5-2/h6-7,9-10,16,19H,4-5,8,11H2,1-3H3
InChIKeyFZUYQTUDXDVSPI-UHFFFAOYSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxy-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79341431
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal
CID 79335188
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene
CID 79323633
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methyl-N-(2-methylpropyl)prop-2-en-1-amine
CID 79344074
3-(3-ethoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340193
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methyl-N-propan-2-ylprop-2-en-1-amine
CID 79341026
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79342187
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-methylprop-2-en-1-amine
CID 79330049

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine (CID 79343595) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine is CCCNCC(C)=Cc1ccc(OC(F)F)c(OCC)c1.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is FZUYQTUDXDVSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-4-8-19-11-12(3)9-13-6-7-14(21-16(17)18)15(10-13)20-5-2/h6-7,9-10,16,19H,4-5,8,11H2,1-3H3.
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 299.36 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79343595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).