2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol

C14H12BrCl2NO — CID 107582433

IUPAC2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol
SMILESCc1cc(Br)cc(NCc2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C14H12BrCl2NO/c1-8-2-10(15)5-12(3-8)18-7-9-4-11(16)6-13(17)14(9)19/h2-6,18-19H,7H2,1H3
InChIKeyOYDXLMIBSYBOJM-UHFFFAOYSA-N
MW361.07 g/mol
LogP5.38
Rot. Bonds3

About 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol

2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol (PubChem CID 107582433) has the molecular formula C14H12BrCl2NO and a molecular weight of 361.07 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol
PubChem CID107582433
Molecular FormulaC14H12BrCl2NO
Molecular Weight361.07 g/mol
Exact Mass358.95
IUPAC Name2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol
SMILESCc1cc(Br)cc(NCc2cc(Cl)cc(Cl)c2O)c1
InChIInChI=1S/C14H12BrCl2NO/c1-8-2-10(15)5-12(3-8)18-7-9-4-11(16)6-13(17)14(9)19/h2-6,18-19H,7H2,1H3
InChIKeyOYDXLMIBSYBOJM-UHFFFAOYSA-N
XLogP5.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.07
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072
3-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-5-methylaniline
CID 107582300
2,4-dichloro-6-[(pyrimidin-5-ylamino)methyl]phenol
CID 107588088
2,4-dichloro-6-[(2,4-dimethylanilino)methyl]phenol
CID 28540840
4-[(3-bromo-5-methylanilino)methyl]-2,6-dimethylphenol
CID 107582089
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-5-hydroxybenzoic acid
CID 86294575
4-[(3-bromo-5-methylanilino)methyl]-3-chlorobenzonitrile
CID 107583304
3-bromo-N-[(2,4-dimethylphenyl)methyl]-5-methylaniline
CID 107582067
2-[(3-bromo-5-methylanilino)methyl]-6-ethoxyphenol
CID 104938251
2,4-dichloro-6-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
CID 55131244
3-bromo-N-[(2-ethylphenyl)methyl]-5-methylaniline
CID 107582552
4-[(4-bromo-2-chlorophenyl)methylamino]-2,6-dichlorophenol
CID 107678962

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol (CID 107582433) is 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol is Cc1cc(Br)cc(NCc2cc(Cl)cc(Cl)c2O)c1.
What is the InChIKey of 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol?
The InChIKey is OYDXLMIBSYBOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl2NO/c1-8-2-10(15)5-12(3-8)18-7-9-4-11(16)6-13(17)14(9)19/h2-6,18-19H,7H2,1H3.
What are the key properties of 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol?
2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol has a molecular weight of 361.07 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylanilino)methyl]-4,6-dichlorophenol is sourced from PubChem (CID 107582433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).