N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine

C16H20BrFN2 — CID 66405391

IUPACN-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C16H20BrFN2/c1-16(2,3)19-9-12-6-7-20(10-12)11-13-8-14(17)4-5-15(13)18/h4-8,10,19H,9,11H2,1-3H3
InChIKeyOPYFANVJCMTATD-UHFFFAOYSA-N
MW339.25 g/mol
LogP4.33
Rot. Bonds4

About N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine

N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66405391) has the molecular formula C16H20BrFN2 and a molecular weight of 339.25 g/mol. Its IUPAC name is N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
PubChem CID66405391
Molecular FormulaC16H20BrFN2
Molecular Weight339.25 g/mol
Exact Mass338.08
IUPAC NameN-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccn(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C16H20BrFN2/c1-16(2,3)19-9-12-6-7-20(10-12)11-13-8-14(17)4-5-15(13)18/h4-8,10,19H,9,11H2,1-3H3
InChIKeyOPYFANVJCMTATD-UHFFFAOYSA-N
XLogP4.33
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66404585
N-[[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66403968
N-[[3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65172284
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66397706
N-[[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66403975
2-methyl-N-[[1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl]propan-2-amine
CID 66404386
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108923
N-[[1-(1-benzothiophen-3-ylmethyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66405988
N-[[1-(3,3-dimethylbutyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66404786
2-[(5-bromo-2-fluorophenyl)methylamino]-2-methylpropan-1-ol
CID 28724862
2-[(5-bromo-2-fluorophenyl)methyl]-N-tert-butyl-2-ethylbutan-1-amine
CID 63507943
N-[[4-fluoro-3-[(4-iodopyrazol-1-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 107456580

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine (CID 66405391) is N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccn(Cc2cc(Br)ccc2F)c1.
What is the InChIKey of N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is OPYFANVJCMTATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN2/c1-16(2,3)19-9-12-6-7-20(10-12)11-13-8-14(17)4-5-15(13)18/h4-8,10,19H,9,11H2,1-3H3.
What are the key properties of N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine?
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 339.25 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66405391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).