N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine

C19H18BrN3 — CID 126235790

IUPACN-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine
SMILESCc1cc(/N=C/c2cc(C)n(-c3ccccn3)c2C)ccc1Br
InChIInChI=1S/C19H18BrN3/c1-13-10-17(7-8-18(13)20)22-12-16-11-14(2)23(15(16)3)19-6-4-5-9-21-19/h4-12H,1-3H3/b22-12+
InChIKeyRQTKIPFLIAUWQQ-WSDLNYQXSA-N
MW368.28 g/mol
LogP5.31
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine

N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine (PubChem CID 126235790) has the molecular formula C19H18BrN3 and a molecular weight of 368.28 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine
PubChem CID126235790
Molecular FormulaC19H18BrN3
Molecular Weight368.28 g/mol
Exact Mass367.07
IUPAC NameN-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine
SMILESCc1cc(/N=C/c2cc(C)n(-c3ccccn3)c2C)ccc1Br
InChIInChI=1S/C19H18BrN3/c1-13-10-17(7-8-18(13)20)22-12-16-11-14(2)23(15(16)3)19-6-4-5-9-21-19/h4-12H,1-3H3/b22-12+
InChIKeyRQTKIPFLIAUWQQ-WSDLNYQXSA-N
XLogP5.31
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.28
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine (CID 126235790) is N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine is Cc1cc(/N=C/c2cc(C)n(-c3ccccn3)c2C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine?
The InChIKey is RQTKIPFLIAUWQQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H18BrN3/c1-13-10-17(7-8-18(13)20)22-12-16-11-14(2)23(15(16)3)19-6-4-5-9-21-19/h4-12H,1-3H3/b22-12+.
What are the key properties of N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine?
N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine has a molecular weight of 368.28 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine is sourced from PubChem (CID 126235790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).