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

C13H14BrFN2 — CID 66398559

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
SMILESCn1ccc(CNCc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H14BrFN2/c1-17-5-4-10(9-17)7-16-8-11-6-12(15)2-3-13(11)14/h2-6,9,16H,7-8H2,1H3
InChIKeyMBKCWQVEPIDYGW-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.22
Rot. Bonds4

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

N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine (PubChem CID 66398559) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
PubChem CID66398559
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
SMILESCn1ccc(CNCc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H14BrFN2/c1-17-5-4-10(9-17)7-16-8-11-6-12(15)2-3-13(11)14/h2-6,9,16H,7-8H2,1H3
InChIKeyMBKCWQVEPIDYGW-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

2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 107633333
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine
CID 66397706
N-[(2-bromo-5-fluorophenyl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115767644
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
1-(3-bromo-5-fluorophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]methanamine
CID 79710689
1-(2-bromo-5-fluorophenyl)-N-methylmethanamine;hydrochloride
CID 86811714
4-[[(2-bromo-5-fluorophenyl)methylamino]methyl]benzene-1,2-diol
CID 54893715
N-[(2-bromo-5-fluorophenyl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 61068734
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
1-(2-bromo-5-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
CID 106936593
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-bromo-3-pyridinyl)methanamine
CID 113454135
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine (CID 66398559) is N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine is Cn1ccc(CNCc2cc(F)ccc2Br)c1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine?
The InChIKey is MBKCWQVEPIDYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c1-17-5-4-10(9-17)7-16-8-11-6-12(15)2-3-13(11)14/h2-6,9,16H,7-8H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine?
N-[(2-bromo-5-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-[(2-bromo-5-fluorophenyl)methyl]-1-(1-methylpyrrol-3-yl)methanamine is sourced from PubChem (CID 66398559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).