1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine

C14H22F2N2O — CID 177027717

IUPAC1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine
SMILESCCOc1cc(F)c(F)cc1CN1CCCC1.CN
InChIInChI=1S/C13H17F2NO.CH5N/c1-2-17-13-8-12(15)11(14)7-10(13)9-16-5-3-4-6-16;1-2/h7-8H,2-6,9H2,1H3;2H2,1H3
InChIKeyDFBWGRAEACSTTB-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.53
Rot. Bonds4

About 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine

1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine (PubChem CID 177027717) has the molecular formula C14H22F2N2O and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine.

Molecular Properties

Compound Name1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine
PubChem CID177027717
Molecular FormulaC14H22F2N2O
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine
SMILESCCOc1cc(F)c(F)cc1CN1CCCC1.CN
InChIInChI=1S/C13H17F2NO.CH5N/c1-2-17-13-8-12(15)11(14)7-10(13)9-16-5-3-4-6-16;1-2/h7-8H,2-6,9H2,1H3;2H2,1H3
InChIKeyDFBWGRAEACSTTB-UHFFFAOYSA-N
XLogP2.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethoxy-4,5-difluorophenyl)ethanamine
CID 83880849
3-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]propan-1-amine
CID 170868003
(2R)-2-amino-2-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]ethanol
CID 66515789
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
2-(2-ethoxy-4,5-difluorophenyl)acetaldehyde
CID 83880628
4-ethoxy-3-[(4-ethylpiperazin-1-yl)methyl]aniline
CID 43259559
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
2-[4-chloro-2-(pyrrolidin-1-ylmethyl)phenoxy]ethanol;methanamine
CID 171625093
7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline
CID 112721505
2-(2-ethoxy-4,5-difluorophenyl)-N-methylethanamine
CID 83886558
4-ethoxy-3-(thiomorpholin-4-ylmethyl)aniline
CID 43259646
1-[3-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]propyl]-4-methylpiperazine
CID 170863628

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine?
The IUPAC name of 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine (CID 177027717) is 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine.
What is the SMILES notation for 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine?
The canonical SMILES for 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine is CCOc1cc(F)c(F)cc1CN1CCCC1.CN.
What is the InChIKey of 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine?
The InChIKey is DFBWGRAEACSTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO.CH5N/c1-2-17-13-8-12(15)11(14)7-10(13)9-16-5-3-4-6-16;1-2/h7-8H,2-6,9H2,1H3;2H2,1H3.
What are the key properties of 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine?
1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine has a molecular weight of 272.34 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxy-4,5-difluorophenyl)methyl]pyrrolidine;methanamine is sourced from PubChem (CID 177027717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).