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

C15H18BrFN2 — CID 79702544

IUPACN-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C15H18BrFN2/c1-2-5-18-10-15-4-3-6-19(15)11-12-7-13(16)9-14(17)8-12/h3-4,6-9,18H,2,5,10-11H2,1H3
InChIKeyLODSOLZMRNOIPX-UHFFFAOYSA-N
MW325.23 g/mol
LogP3.94
Rot. Bonds6

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

N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 79702544) 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-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
PubChem CID79702544
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC NameN-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C15H18BrFN2/c1-2-5-18-10-15-4-3-6-19(15)11-12-7-13(16)9-14(17)8-12/h3-4,6-9,18H,2,5,10-11H2,1H3
InChIKeyLODSOLZMRNOIPX-UHFFFAOYSA-N
XLogP3.94
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79702420
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]propan-2-amine
CID 79702656
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 42761700
N-[[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 102617084
N-[[1-[(3,5-difluorophenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 105405116
N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66403702
N-[[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 79701330
N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 114382292
1-[(3-bromo-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
CID 114653143
3-amino-1-[(3-bromo-5-fluorophenyl)methyl]pyridin-2-one
CID 79710063

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (CID 79702544) is N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine is CCCNCc1cccn1Cc1cc(F)cc(Br)c1.
What is the InChIKey of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is LODSOLZMRNOIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2/c1-2-5-18-10-15-4-3-6-19(15)11-12-7-13(16)9-14(17)8-12/h3-4,6-9,18H,2,5,10-11H2,1H3.
What are the key properties of N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 325.23 g/mol, XLogP of 3.94, 6 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-1-amine is sourced from PubChem (CID 79702544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).