1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine

C20H21FN2O — CID 127045831

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine
SMILESCc1cc(CNOCc2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O/c1-15-12-18(13-22-24-14-17-6-4-3-5-7-17)16(2)23(15)20-10-8-19(21)9-11-20/h3-12,22H,13-14H2,1-2H3
InChIKeyFZUNDUJDEBEWAC-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.45
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine (PubChem CID 127045831) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine
PubChem CID127045831
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine
SMILESCc1cc(CNOCc2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O/c1-15-12-18(13-22-24-14-17-6-4-3-5-7-17)16(2)23(15)20-10-8-19(21)9-11-20/h3-12,22H,13-14H2,1-2H3
InChIKeyFZUNDUJDEBEWAC-UHFFFAOYSA-N
XLogP4.45
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine (CID 127045831) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine is Cc1cc(CNOCc2ccccc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine?
The InChIKey is FZUNDUJDEBEWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-15-12-18(13-22-24-14-17-6-4-3-5-7-17)16(2)23(15)20-10-8-19(21)9-11-20/h3-12,22H,13-14H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine has a molecular weight of 324.40 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylmethoxymethanamine is sourced from PubChem (CID 127045831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).