2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde

C42H54Br2N2O — CID 160518913

IUPAC2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde
SMILESCCCCCCCCc1ccc(/C=N/c2ccccc2Br)cc1.CCCCCCCCc1ccc(C=O)cc1.Nc1ccccc1Br
InChIInChI=1S/C21H26BrN.C15H22O.C6H6BrN/c1-2-3-4-5-6-7-10-18-13-15-19(16-14-18)17-23-21-12-9-8-11-20(21)22;1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14;7-5-3-1-2-4-6(5)8/h8-9,11-17H,2-7,10H2,1H3;9-13H,2-8H2,1H3;1-4H,8H2/b23-17+;;
InChIKeyQTZZVLCIIRWWFP-DQKALADDSA-N
MW762.72 g/mol
LogP13.54
Rot. Bonds17

About 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde

2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde (PubChem CID 160518913) has the molecular formula C42H54Br2N2O and a molecular weight of 762.72 g/mol. Its IUPAC name is 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde.

Molecular Properties

Compound Name2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde
PubChem CID160518913
Molecular FormulaC42H54Br2N2O
Molecular Weight762.72 g/mol
Exact Mass760.26
IUPAC Name2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde
SMILESCCCCCCCCc1ccc(/C=N/c2ccccc2Br)cc1.CCCCCCCCc1ccc(C=O)cc1.Nc1ccccc1Br
InChIInChI=1S/C21H26BrN.C15H22O.C6H6BrN/c1-2-3-4-5-6-7-10-18-13-15-19(16-14-18)17-23-21-12-9-8-11-20(21)22;1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14;7-5-3-1-2-4-6(5)8/h8-9,11-17H,2-7,10H2,1H3;9-13H,2-8H2,1H3;1-4H,8H2/b23-17+;;
InChIKeyQTZZVLCIIRWWFP-DQKALADDSA-N
XLogP13.54
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.72
LogP ≤ 513.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde?
The IUPAC name of 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde (CID 160518913) is 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde.
What is the SMILES notation for 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde?
The canonical SMILES for 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde is CCCCCCCCc1ccc(/C=N/c2ccccc2Br)cc1.CCCCCCCCc1ccc(C=O)cc1.Nc1ccccc1Br.
What is the InChIKey of 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde?
The InChIKey is QTZZVLCIIRWWFP-DQKALADDSA-N. The full InChI is InChI=1S/C21H26BrN.C15H22O.C6H6BrN/c1-2-3-4-5-6-7-10-18-13-15-19(16-14-18)17-23-21-12-9-8-11-20(21)22;1-2-3-4-5-6-7-8-14-9-11-15(13-16)12-10-14;7-5-3-1-2-4-6(5)8/h8-9,11-17H,2-7,10H2,1H3;9-13H,2-8H2,1H3;1-4H,8H2/b23-17+;;.
What are the key properties of 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde?
2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde has a molecular weight of 762.72 g/mol, XLogP of 13.54, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoaniline;N-(2-bromophenyl)-1-(4-octylphenyl)methanimine;4-octylbenzaldehyde is sourced from PubChem (CID 160518913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).