N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine

C17H19BrN2 — CID 50854701

IUPACN-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine
SMILESBrc1ccccc1/N=C/c1ccn(C2CCCCC2)c1
InChIInChI=1S/C17H19BrN2/c18-16-8-4-5-9-17(16)19-12-14-10-11-20(13-14)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7H2/b19-12+
InChIKeyDSHSCTXKMQGXGG-XDHOZWIPSA-N
MW331.26 g/mol
LogP5.51
Rot. Bonds3

About N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine

N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine (PubChem CID 50854701) has the molecular formula C17H19BrN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine
PubChem CID50854701
Molecular FormulaC17H19BrN2
Molecular Weight331.26 g/mol
Exact Mass330.07
IUPAC NameN-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine
SMILESBrc1ccccc1/N=C/c1ccn(C2CCCCC2)c1
InChIInChI=1S/C17H19BrN2/c18-16-8-4-5-9-17(16)19-12-14-10-11-20(13-14)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7H2/b19-12+
InChIKeyDSHSCTXKMQGXGG-XDHOZWIPSA-N
XLogP5.51
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.26
LogP ≤ 55.51
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-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine?
The IUPAC name of N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine (CID 50854701) is N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine?
The canonical SMILES for N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine is Brc1ccccc1/N=C/c1ccn(C2CCCCC2)c1.
What is the InChIKey of N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine?
The InChIKey is DSHSCTXKMQGXGG-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H19BrN2/c18-16-8-4-5-9-17(16)19-12-14-10-11-20(13-14)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7H2/b19-12+.
What are the key properties of N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine?
N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine has a molecular weight of 331.26 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-1-(1-cyclohexylpyrrol-3-yl)methanimine is sourced from PubChem (CID 50854701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).