N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine

C16H20BrFN2 — CID 66403991

IUPACN-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H20BrFN2/c1-12(2)8-19-9-13-5-6-20(10-13)11-14-3-4-15(18)7-16(14)17/h3-7,10,12,19H,8-9,11H2,1-2H3
InChIKeyTVLXIGQXUIVEDY-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.18
Rot. Bonds6

About N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine

N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66403991) has the molecular formula C16H20BrFN2 and a molecular weight of 339.25 g/mol. Its IUPAC name is N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID66403991
Molecular FormulaC16H20BrFN2
Molecular Weight339.25 g/mol
Exact Mass338.08
IUPAC NameN-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccn(Cc2ccc(F)cc2Br)c1
InChIInChI=1S/C16H20BrFN2/c1-12(2)8-19-9-13-5-6-20(10-13)11-14-3-4-15(18)7-16(14)17/h3-7,10,12,19H,8-9,11H2,1-2H3
InChIKeyTVLXIGQXUIVEDY-UHFFFAOYSA-N
XLogP4.18
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66406611
1-[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]-N-methylethanamine
CID 79098431
N-[[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 104801282
N-[[1-[(2-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 66403458
N-[(2-bromo-4-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64568536
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 105372657
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[[1-(methoxymethyl)pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66404189
2-methyl-N-[[1-(2-methylbutyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66406832
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348351
1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole
CID 91455991
4-[[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]methyl]pyridine-2-carbonitrile
CID 66403989

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine (CID 66403991) is N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccn(Cc2ccc(F)cc2Br)c1.
What is the InChIKey of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is TVLXIGQXUIVEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2/c1-12(2)8-19-9-13-5-6-20(10-13)11-14-3-4-15(18)7-16(14)17/h3-7,10,12,19H,8-9,11H2,1-2H3.
What are the key properties of N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 339.25 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66403991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).