1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

C17H23FN2 — CID 114346680

IUPAC1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccc(F)cc2C)c1
InChIInChI=1S/C17H23FN2/c1-4-5-17(19-3)15-8-9-20(12-15)11-14-6-7-16(18)10-13(14)2/h6-10,12,17,19H,4-5,11H2,1-3H3
InChIKeyRLYFKCZSDUTTJW-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.04
Rot. Bonds6

About 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (PubChem CID 114346680) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
PubChem CID114346680
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccc(F)cc2C)c1
InChIInChI=1S/C17H23FN2/c1-4-5-17(19-3)15-8-9-20(12-15)11-14-6-7-16(18)10-13(14)2/h6-10,12,17,19H,4-5,11H2,1-3H3
InChIKeyRLYFKCZSDUTTJW-UHFFFAOYSA-N
XLogP4.04
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874
4-fluoro-2-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 107906707
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]ethanamine
CID 114346672
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79110166
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109370
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109274
1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 79098431
1-(4-fluorophenyl)-N-methylbutan-1-amine
CID 16644602
3-[[3-[1-(methylamino)butyl]pyrrol-1-yl]methyl]benzonitrile
CID 79108784
ethyl 2-[3-[1-(methylamino)butyl]pyrrol-1-yl]acetate
CID 79110034

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (CID 114346680) is 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is CCCC(NC)c1ccn(Cc2ccc(F)cc2C)c1.
What is the InChIKey of 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The InChIKey is RLYFKCZSDUTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-4-5-17(19-3)15-8-9-20(12-15)11-14-6-7-16(18)10-13(14)2/h6-10,12,17,19H,4-5,11H2,1-3H3.
What are the key properties of 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine has a molecular weight of 274.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 114346680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).