1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

C17H23FN2O — CID 79109370

IUPAC1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C17H23FN2O/c1-4-5-16(19-2)14-8-9-20(12-14)11-13-6-7-17(21-3)15(18)10-13/h6-10,12,16,19H,4-5,11H2,1-3H3
InChIKeyCYLKOWCPQSILIT-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.74
Rot. Bonds7

About 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (PubChem CID 79109370) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
PubChem CID79109370
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccc(OC)c(F)c2)c1
InChIInChI=1S/C17H23FN2O/c1-4-5-16(19-2)14-8-9-20(12-14)11-13-6-7-17(21-3)15(18)10-13/h6-10,12,16,19H,4-5,11H2,1-3H3
InChIKeyCYLKOWCPQSILIT-UHFFFAOYSA-N
XLogP3.74
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109371
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 114346680
4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906707
1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 82919683
1-(3,4-dimethoxyphenyl)-N-methylbutan-1-amine
CID 43481153
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
N-ethyl-1-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108905
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol
CID 116831365
N-methyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105497
1-(3,4-difluorophenyl)-2-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 62602257
N-methyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrol-3-yl]butan-1-amine
CID 112591103
N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109417

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (CID 79109370) is 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is CCCC(NC)c1ccn(Cc2ccc(OC)c(F)c2)c1.
What is the InChIKey of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The InChIKey is CYLKOWCPQSILIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-4-5-16(19-2)14-8-9-20(12-14)11-13-6-7-17(21-3)15(18)10-13/h6-10,12,16,19H,4-5,11H2,1-3H3.
What are the key properties of 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine has a molecular weight of 290.38 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 79109370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).