1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

C16H20F2N2 — CID 79109874

IUPAC1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C16H20F2N2/c1-3-4-16(19-2)13-7-8-20(11-13)10-12-5-6-14(17)9-15(12)18/h5-9,11,16,19H,3-4,10H2,1-2H3
InChIKeyANFHSEWQJYDSGP-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.88
Rot. Bonds6

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

1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (PubChem CID 79109874) has the molecular formula C16H20F2N2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
PubChem CID79109874
Molecular FormulaC16H20F2N2
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccc(F)cc2F)c1
InChIInChI=1S/C16H20F2N2/c1-3-4-16(19-2)13-7-8-20(11-13)10-12-5-6-14(17)9-15(12)18/h5-9,11,16,19H,3-4,10H2,1-2H3
InChIKeyANFHSEWQJYDSGP-UHFFFAOYSA-N
XLogP3.88
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79110166
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109370
1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole
CID 91455991
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
N-[(2,4-difluorophenyl)methyl]-1-phenylbutan-1-amine
CID 43222007

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (CID 79109874) is 1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is CCCC(NC)c1ccn(Cc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The InChIKey is ANFHSEWQJYDSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2/c1-3-4-16(19-2)13-7-8-20(11-13)10-12-5-6-14(17)9-15(12)18/h5-9,11,16,19H,3-4,10H2,1-2H3.
What are the key properties of 1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine has a molecular weight of 278.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 79109874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).