4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol

C21H18BrNO — CID 3961983

IUPAC4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol
SMILESCc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1
InChIInChI=1S/C21H18BrNO/c1-15-7-9-19(10-8-15)23-14-18-12-17(13-20(22)21(18)24)11-16-5-3-2-4-6-16/h2-10,12-14,24H,11H2,1H3/b23-14+
InChIKeyKAGKWKJKCRBIAP-OEAKJJBVSA-N
MW380.29 g/mol
LogP5.80
Rot. Bonds4

About 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol

4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol (PubChem CID 3961983) has the molecular formula C21H18BrNO and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol
PubChem CID3961983
Molecular FormulaC21H18BrNO
Molecular Weight380.29 g/mol
Exact Mass379.06
IUPAC Name4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol
SMILESCc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1
InChIInChI=1S/C21H18BrNO/c1-15-7-9-19(10-8-15)23-14-18-12-17(13-20(22)21(18)24)11-16-5-3-2-4-6-16/h2-10,12-14,24H,11H2,1H3/b23-14+
InChIKeyKAGKWKJKCRBIAP-OEAKJJBVSA-N
XLogP5.80
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.29
LogP ≤ 55.80
H-Bond Donors ≤ 51
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 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol?
The IUPAC name of 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol (CID 3961983) is 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol.
What is the SMILES notation for 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol?
The canonical SMILES for 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol is Cc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1.
What is the InChIKey of 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol?
The InChIKey is KAGKWKJKCRBIAP-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H18BrNO/c1-15-7-9-19(10-8-15)23-14-18-12-17(13-20(22)21(18)24)11-16-5-3-2-4-6-16/h2-10,12-14,24H,11H2,1H3/b23-14+.
What are the key properties of 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol?
4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol has a molecular weight of 380.29 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol is sourced from PubChem (CID 3961983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).