4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol

C20H27FN2O — CID 142916787

IUPAC4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol
SMILESCCCc1[nH]c(/C(C)=C/C(NCC)c2ccc(O)c(F)c2)cc1C
InChIInChI=1S/C20H27FN2O/c1-5-7-17-13(3)10-18(23-17)14(4)11-19(22-6-2)15-8-9-20(24)16(21)12-15/h8-12,19,22-24H,5-7H2,1-4H3/b14-11+
InChIKeyAMWVEZDQDFAPEQ-SDNWHVSQSA-N
MW330.45 g/mol
LogP4.87
Rot. Bonds7

About 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol

4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol (PubChem CID 142916787) has the molecular formula C20H27FN2O and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol
PubChem CID142916787
Molecular FormulaC20H27FN2O
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol
SMILESCCCc1[nH]c(/C(C)=C/C(NCC)c2ccc(O)c(F)c2)cc1C
InChIInChI=1S/C20H27FN2O/c1-5-7-17-13(3)10-18(23-17)14(4)11-19(22-6-2)15-8-9-20(24)16(21)12-15/h8-12,19,22-24H,5-7H2,1-4H3/b14-11+
InChIKeyAMWVEZDQDFAPEQ-SDNWHVSQSA-N
XLogP4.87
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-1-(4-fluoro-3-methylphenyl)-3-methylbut-2-en-1-amine
CID 79190181
1-(4-bromo-3-fluorophenyl)-N-ethyl-3-methylbut-2-en-1-amine
CID 105004964
2-fluoro-4-[4-(3-fluoro-4-hydroxyphenyl)hexan-3-yl]phenol
CID 13147086
2-fluoro-4-[(1R)-1-(propylamino)ethyl]phenol
CID 29080220
4-[(1R)-1-aminobutyl]-2-fluorophenol;hydrochloride
CID 171198748
ethyl 2-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetate
CID 107690318
N-ethyl-1-(3-fluoro-4-methylphenyl)butan-1-amine
CID 60818536
2-fluoro-4-[(1S)-1-(2-hydroxyethylamino)ethyl]phenol
CID 29038991
2-fluoro-4-[(1R)-1-(methylamino)ethyl]phenol
CID 29038942
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2-fluorophenol
CID 171161401
4-[(1R)-1-amino-2,2-difluoroethyl]-2-fluorophenol
CID 130700955
4-(1-amino-2,2-difluoroethyl)-2-fluorophenol
CID 130062652

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol?
The IUPAC name of 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol (CID 142916787) is 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol.
What is the SMILES notation for 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol?
The canonical SMILES for 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol is CCCc1[nH]c(/C(C)=C/C(NCC)c2ccc(O)c(F)c2)cc1C.
What is the InChIKey of 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol?
The InChIKey is AMWVEZDQDFAPEQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H27FN2O/c1-5-7-17-13(3)10-18(23-17)14(4)11-19(22-6-2)15-8-9-20(24)16(21)12-15/h8-12,19,22-24H,5-7H2,1-4H3/b14-11+.
What are the key properties of 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol?
4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol has a molecular weight of 330.45 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(ethylamino)-3-(4-methyl-5-propyl-1H-pyrrol-2-yl)but-2-enyl]-2-fluorophenol is sourced from PubChem (CID 142916787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).