N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine

C15H17BrF2N2 — CID 106265022

IUPACN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C15H17BrF2N2/c1-2-6-19-8-11-5-7-20(9-11)10-12-14(17)4-3-13(16)15(12)18/h3-5,7,9,19H,2,6,8,10H2,1H3
InChIKeyIXBYIBUKEKRGKR-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.08
Rot. Bonds6

About N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine

N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 106265022) has the molecular formula C15H17BrF2N2 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID106265022
Molecular FormulaC15H17BrF2N2
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC NameN-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2c(F)ccc(Br)c2F)c1
InChIInChI=1S/C15H17BrF2N2/c1-2-6-19-8-11-5-7-20(9-11)10-12-14(17)4-3-13(16)15(12)18/h3-5,7,9,19H,2,6,8,10H2,1H3
InChIKeyIXBYIBUKEKRGKR-UHFFFAOYSA-N
XLogP4.08
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405540
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406962
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 106265038
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 105372657
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405935
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405125
N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66405427
N-[[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404940
N-[(3-bromo-2,6-difluorophenyl)methyl]pentan-1-amine
CID 106263073
N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406340
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-1-amine
CID 106263475
N-[[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404531

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 106265022) is N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2c(F)ccc(Br)c2F)c1.
What is the InChIKey of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is IXBYIBUKEKRGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2N2/c1-2-6-19-8-11-5-7-20(9-11)10-12-14(17)4-3-13(16)15(12)18/h3-5,7,9,19H,2,6,8,10H2,1H3.
What are the key properties of N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 343.22 g/mol, XLogP of 4.08, 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-2,6-difluorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 106265022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).