N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine

C20H19BrN2O — CID 50857877

IUPACN-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine
SMILESCOc1ccc(-n2cc(/C=N/c3ccc(Br)cc3C)cc2C)cc1
InChIInChI=1S/C20H19BrN2O/c1-14-10-17(21)4-9-20(14)22-12-16-11-15(2)23(13-16)18-5-7-19(24-3)8-6-18/h4-13H,1-3H3/b22-12+
InChIKeyVFVSHLIFBVWCMT-WSDLNYQXSA-N
MW383.29 g/mol
LogP5.62
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine

N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine (PubChem CID 50857877) has the molecular formula C20H19BrN2O and a molecular weight of 383.29 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine
PubChem CID50857877
Molecular FormulaC20H19BrN2O
Molecular Weight383.29 g/mol
Exact Mass382.07
IUPAC NameN-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine
SMILESCOc1ccc(-n2cc(/C=N/c3ccc(Br)cc3C)cc2C)cc1
InChIInChI=1S/C20H19BrN2O/c1-14-10-17(21)4-9-20(14)22-12-16-11-15(2)23(13-16)18-5-7-19(24-3)8-6-18/h4-13H,1-3H3/b22-12+
InChIKeyVFVSHLIFBVWCMT-WSDLNYQXSA-N
XLogP5.62
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine (CID 50857877) is N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine is COc1ccc(-n2cc(/C=N/c3ccc(Br)cc3C)cc2C)cc1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine?
The InChIKey is VFVSHLIFBVWCMT-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H19BrN2O/c1-14-10-17(21)4-9-20(14)22-12-16-11-15(2)23(13-16)18-5-7-19(24-3)8-6-18/h4-13H,1-3H3/b22-12+.
What are the key properties of N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine?
N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine has a molecular weight of 383.29 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-1-[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methanimine is sourced from PubChem (CID 50857877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).