N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine

C13H14BrFN2 — CID 66397706

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
SMILESCn1ccc(CNCc2cc(Br)ccc2F)c1
InChIInChI=1S/C13H14BrFN2/c1-17-5-4-10(9-17)7-16-8-11-6-12(14)2-3-13(11)15/h2-6,9,16H,7-8H2,1H3
InChIKeyISNCTPJVIIWGRK-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.22
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine

N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine (PubChem CID 66397706) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
PubChem CID66397706
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
SMILESCn1ccc(CNCc2cc(Br)ccc2F)c1
InChIInChI=1S/C13H14BrFN2/c1-17-5-4-10(9-17)7-16-8-11-6-12(14)2-3-13(11)15/h2-6,9,16H,7-8H2,1H3
InChIKeyISNCTPJVIIWGRK-UHFFFAOYSA-N
XLogP3.22
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66398559
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920760
N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-bromo-3-methylphenyl)methanamine
CID 66472819
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-difluorophenyl)methanamine
CID 61301397
N-[(4-bromothiophen-2-yl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66397930
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
CID 106936664
3-bromo-4-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 115909478
1-(5-bromo-2-fluorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 63453864
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66405391
2-[(5-bromo-2-fluorophenyl)methylamino]-N-methylacetamide
CID 43214414
1-(5-bromo-2-fluorophenyl)-N-(hydrazinylmethyl)methanamine
CID 115260847

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine (CID 66397706) is N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine is Cn1ccc(CNCc2cc(Br)ccc2F)c1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine?
The InChIKey is ISNCTPJVIIWGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c1-17-5-4-10(9-17)7-16-8-11-6-12(14)2-3-13(11)15/h2-6,9,16H,7-8H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine?
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine has a molecular weight of 297.17 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine is sourced from PubChem (CID 66397706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).