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

C15H18BrFN2 — CID 79702656

IUPACN-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C15H18BrFN2/c1-11(2)18-9-15-4-3-5-19(15)10-12-6-13(16)8-14(17)7-12/h3-8,11,18H,9-10H2,1-2H3
InChIKeyRLGAKZDYSSJXDR-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.94
Rot. Bonds5

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

N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine (PubChem CID 79702656) has the molecular formula C15H18BrFN2 and a molecular weight of 325.23 g/mol. Its IUPAC name is N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
PubChem CID79702656
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC NameN-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C15H18BrFN2/c1-11(2)18-9-15-4-3-5-19(15)10-12-6-13(16)8-14(17)7-12/h3-8,11,18H,9-10H2,1-2H3
InChIKeyRLGAKZDYSSJXDR-UHFFFAOYSA-N
XLogP3.94
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3,5-difluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 105405116
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 79702419
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79702420
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 79702544
N-[[1-[(4-chloro-3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 107883300
N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66403749
N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401605
3-amino-1-[(3-bromo-5-fluorophenyl)methyl]pyridin-2-one
CID 79710063
1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
CID 114653143
N-[[1-(2-methylpropyl)pyrrol-2-yl]methyl]propan-2-amine
CID 66400804
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401206
N-[[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66402190

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine (CID 79702656) is N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine is CC(C)NCc1cccn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
The InChIKey is RLGAKZDYSSJXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2/c1-11(2)18-9-15-4-3-5-19(15)10-12-6-13(16)8-14(17)7-12/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine?
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine has a molecular weight of 325.23 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 79702656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).