N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine

C18H21BrN2 — CID 50854491

IUPACN-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine
SMILESCc1cc(/N=C/c2ccn(C3CCCCC3)c2)ccc1Br
InChIInChI=1S/C18H21BrN2/c1-14-11-16(7-8-18(14)19)20-12-15-9-10-21(13-15)17-5-3-2-4-6-17/h7-13,17H,2-6H2,1H3/b20-12+
InChIKeyIMNOGGFPRQQTHD-UDWIEESQSA-N
MW345.28 g/mol
LogP5.81
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine

N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine (PubChem CID 50854491) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine
PubChem CID50854491
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC NameN-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine
SMILESCc1cc(/N=C/c2ccn(C3CCCCC3)c2)ccc1Br
InChIInChI=1S/C18H21BrN2/c1-14-11-16(7-8-18(14)19)20-12-15-9-10-21(13-15)17-5-3-2-4-6-17/h7-13,17H,2-6H2,1H3/b20-12+
InChIKeyIMNOGGFPRQQTHD-UDWIEESQSA-N
XLogP5.81
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine (CID 50854491) is N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine is Cc1cc(/N=C/c2ccn(C3CCCCC3)c2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine?
The InChIKey is IMNOGGFPRQQTHD-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-14-11-16(7-8-18(14)19)20-12-15-9-10-21(13-15)17-5-3-2-4-6-17/h7-13,17H,2-6H2,1H3/b20-12+.
What are the key properties of N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine?
N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine has a molecular weight of 345.28 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine is sourced from PubChem (CID 50854491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).