2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol

C15H16BrNO2 — CID 63333359

IUPAC2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2ccc(C)c(Br)c2)c(O)c1
InChIInChI=1S/C15H16BrNO2/c1-10-3-5-12(7-14(10)16)17-9-11-4-6-13(19-2)8-15(11)18/h3-8,17-18H,9H2,1-2H3
InChIKeyQBFXDPPAJLSKJR-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.08
Rot. Bonds4

About 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol

2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol (PubChem CID 63333359) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol
PubChem CID63333359
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2ccc(C)c(Br)c2)c(O)c1
InChIInChI=1S/C15H16BrNO2/c1-10-3-5-12(7-14(10)16)17-9-11-4-6-13(19-2)8-15(11)18/h3-8,17-18H,9H2,1-2H3
InChIKeyQBFXDPPAJLSKJR-UHFFFAOYSA-N
XLogP4.08
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.08
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-[(3-bromoanilino)methyl]-5-methoxyphenol
CID 61267663
2-[(4-fluoroanilino)methyl]-5-methoxyphenol
CID 61270048
5-bromo-2-[(4-methoxyanilino)methyl]phenol
CID 86023506
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
5-methoxy-2-[[(5-methyl-3-pyridinyl)amino]methyl]phenol
CID 103824039
2-[(3-chloro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61268573
2-[(2,5-dimethylanilino)methyl]-5-methoxyphenol
CID 61267847
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-N-methylbenzamide
CID 61263985
4-[(2-hydroxy-4-methoxyphenyl)methylamino]benzoic acid
CID 61262129
2-[(2,4-dibromoanilino)methyl]-5-methoxyphenol
CID 61263805
N-[(2,4-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 775457
4-[(3-bromo-4-methylanilino)methyl]-2-methoxyphenol
CID 63333437

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol?
The IUPAC name of 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol (CID 63333359) is 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol?
The canonical SMILES for 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol is COc1ccc(CNc2ccc(C)c(Br)c2)c(O)c1.
What is the InChIKey of 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol?
The InChIKey is QBFXDPPAJLSKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-10-3-5-12(7-14(10)16)17-9-11-4-6-13(19-2)8-15(11)18/h3-8,17-18H,9H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol?
2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol has a molecular weight of 322.20 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol is sourced from PubChem (CID 63333359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).