N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine

C22H27F2NO — CID 18434969

IUPACN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine
SMILESC=CC(C)NCC(COCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C22H27F2NO/c1-5-17(4)25-12-18(22-15(2)8-6-9-16(22)3)13-26-14-19-20(23)10-7-11-21(19)24/h5-11,17-18,25H,1,12-14H2,2-4H3
InChIKeyUIMSTKDIJQLVID-UHFFFAOYSA-N
MW359.46 g/mol
LogP5.05
Rot. Bonds9

About N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine

N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine (PubChem CID 18434969) has the molecular formula C22H27F2NO and a molecular weight of 359.46 g/mol. Its IUPAC name is N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine
PubChem CID18434969
Molecular FormulaC22H27F2NO
Molecular Weight359.46 g/mol
Exact Mass359.21
IUPAC NameN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine
SMILESC=CC(C)NCC(COCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C22H27F2NO/c1-5-17(4)25-12-18(22-15(2)8-6-9-16(22)3)13-26-14-19-20(23)10-7-11-21(19)24/h5-11,17-18,25H,1,12-14H2,2-4H3
InChIKeyUIMSTKDIJQLVID-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine?
The IUPAC name of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine (CID 18434969) is N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine.
What is the SMILES notation for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine?
The canonical SMILES for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine is C=CC(C)NCC(COCc1c(F)cccc1F)c1c(C)cccc1C.
What is the InChIKey of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine?
The InChIKey is UIMSTKDIJQLVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO/c1-5-17(4)25-12-18(22-15(2)8-6-9-16(22)3)13-26-14-19-20(23)10-7-11-21(19)24/h5-11,17-18,25H,1,12-14H2,2-4H3.
What are the key properties of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine?
N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine has a molecular weight of 359.46 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]but-3-en-2-amine is sourced from PubChem (CID 18434969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).