2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol

C15H15BrClNO2 — CID 115951587

IUPAC2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
SMILESCOc1cc(Br)cc(C)c1NCc1cccc(Cl)c1O
InChIInChI=1S/C15H15BrClNO2/c1-9-6-11(16)7-13(20-2)14(9)18-8-10-4-3-5-12(17)15(10)19/h3-7,18-19H,8H2,1-2H3
InChIKeyBJXVNDPQFDCJSN-UHFFFAOYSA-N
MW356.65 g/mol
LogP4.74
Rot. Bonds4

About 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol

2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol (PubChem CID 115951587) has the molecular formula C15H15BrClNO2 and a molecular weight of 356.65 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
PubChem CID115951587
Molecular FormulaC15H15BrClNO2
Molecular Weight356.65 g/mol
Exact Mass355.00
IUPAC Name2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
SMILESCOc1cc(Br)cc(C)c1NCc1cccc(Cl)c1O
InChIInChI=1S/C15H15BrClNO2/c1-9-6-11(16)7-13(20-2)14(9)18-8-10-4-3-5-12(17)15(10)19/h3-7,18-19H,8H2,1-2H3
InChIKeyBJXVNDPQFDCJSN-UHFFFAOYSA-N
XLogP4.74
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol
CID 115951586
4-bromo-N-[(2-bromophenyl)methyl]-2-methoxy-6-methylaniline
CID 55193869
2-[(4-bromo-2,6-dichloroanilino)methyl]-6-chlorophenol
CID 112606366
2-[(2-chloro-6-methylanilino)methyl]-6-methoxyphenol
CID 51047338
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile
CID 103745125
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-4-methoxyphenol
CID 60943377
2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol
CID 60944433
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-chloro-6-methylaniline
CID 66254209
4-bromo-N-[(3-fluorophenyl)methyl]-2-methoxy-6-methylaniline
CID 54864255
4-[(2-chloro-6-methylanilino)methyl]-2,6-dimethoxyphenol
CID 66253798
2-chloro-6-[(2,6-dichloro-4-fluoroanilino)methyl]phenol
CID 112607220
2-chloro-6-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 112553741

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol?
The IUPAC name of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol (CID 115951587) is 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol.
What is the SMILES notation for 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol?
The canonical SMILES for 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol is COc1cc(Br)cc(C)c1NCc1cccc(Cl)c1O.
What is the InChIKey of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol?
The InChIKey is BJXVNDPQFDCJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2/c1-9-6-11(16)7-13(20-2)14(9)18-8-10-4-3-5-12(17)15(10)19/h3-7,18-19H,8H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol?
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol has a molecular weight of 356.65 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol is sourced from PubChem (CID 115951587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).