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

C16H18BrNO2 — CID 115951586

IUPAC2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol
SMILESCOc1cc(Br)cc(C)c1NCc1cccc(C)c1O
InChIInChI=1S/C16H18BrNO2/c1-10-5-4-6-12(16(10)19)9-18-15-11(2)7-13(17)8-14(15)20-3/h4-8,18-19H,9H2,1-3H3
InChIKeyMCBJWMCLTLGWRJ-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.39
Rot. Bonds4

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

2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol (PubChem CID 115951586) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol
PubChem CID115951586
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol
SMILESCOc1cc(Br)cc(C)c1NCc1cccc(C)c1O
InChIInChI=1S/C16H18BrNO2/c1-10-5-4-6-12(16(10)19)9-18-15-11(2)7-13(17)8-14(15)20-3/h4-8,18-19H,9H2,1-3H3
InChIKeyMCBJWMCLTLGWRJ-UHFFFAOYSA-N
XLogP4.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.39
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-chlorophenol
CID 115951587
4-bromo-N-[(2-bromophenyl)methyl]-2-methoxy-6-methylaniline
CID 55193869
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-4-methoxyphenol
CID 60943377
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]benzonitrile
CID 103745125
2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol
CID 60944433
4-bromo-N-[(3-fluorophenyl)methyl]-2-methoxy-6-methylaniline
CID 54864255
2-[(2-chloro-6-methylanilino)methyl]-6-methoxyphenol
CID 51047338
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
CID 63449809
2-[(2,4-dimethoxyanilino)methyl]-6-methylphenol
CID 115904030
2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol
CID 6920874
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,6-dimethylaniline
CID 63449111
4-bromo-2-methoxy-6-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63315167

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol?
The IUPAC name of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol (CID 115951586) is 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol.
What is the SMILES notation for 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol?
The canonical SMILES for 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol is COc1cc(Br)cc(C)c1NCc1cccc(C)c1O.
What is the InChIKey of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol?
The InChIKey is MCBJWMCLTLGWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-10-5-4-6-12(16(10)19)9-18-15-11(2)7-13(17)8-14(15)20-3/h4-8,18-19H,9H2,1-3H3.
What are the key properties of 2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol?
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol has a molecular weight of 336.23 g/mol, XLogP of 4.39, 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-methylphenol is sourced from PubChem (CID 115951586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).