1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

C16H20ClFN2 — CID 79109903

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C16H20ClFN2/c1-3-5-16(19-2)12-8-9-20(10-12)11-13-14(17)6-4-7-15(13)18/h4,6-10,16,19H,3,5,11H2,1-2H3
InChIKeyOJYDEFBYIVDEOS-UHFFFAOYSA-N
MW294.80 g/mol
LogP4.39
Rot. Bonds6

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (PubChem CID 79109903) has the molecular formula C16H20ClFN2 and a molecular weight of 294.80 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
PubChem CID79109903
Molecular FormulaC16H20ClFN2
Molecular Weight294.80 g/mol
Exact Mass294.13
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C16H20ClFN2/c1-3-5-16(19-2)12-8-9-20(10-12)11-13-14(17)6-4-7-15(13)18/h4,6-10,16,19H,3,5,11H2,1-2H3
InChIKeyOJYDEFBYIVDEOS-UHFFFAOYSA-N
XLogP4.39
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108236
1-[1-[(2,6-difluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114930925
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79110166
1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874
1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79109478
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 114346680
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109370
1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109274
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 106265038
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 107883348
4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906707

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (CID 79109903) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is CCCC(NC)c1ccn(Cc2c(F)cccc2Cl)c1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The InChIKey is OJYDEFBYIVDEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2/c1-3-5-16(19-2)12-8-9-20(10-12)11-13-14(17)6-4-7-15(13)18/h4,6-10,16,19H,3,5,11H2,1-2H3.
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine has a molecular weight of 294.80 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 79109903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).