2-[(3-bromoanilino)methyl]-5-methoxyphenol

C14H14BrNO2 — CID 61267663

IUPAC2-[(3-bromoanilino)methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2cccc(Br)c2)c(O)c1
InChIInChI=1S/C14H14BrNO2/c1-18-13-6-5-10(14(17)8-13)9-16-12-4-2-3-11(15)7-12/h2-8,16-17H,9H2,1H3
InChIKeyOHHKPFYTVJHKNU-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.78
Rot. Bonds4

About 2-[(3-bromoanilino)methyl]-5-methoxyphenol

2-[(3-bromoanilino)methyl]-5-methoxyphenol (PubChem CID 61267663) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-[(3-bromoanilino)methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(3-bromoanilino)methyl]-5-methoxyphenol
PubChem CID61267663
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name2-[(3-bromoanilino)methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2cccc(Br)c2)c(O)c1
InChIInChI=1S/C14H14BrNO2/c1-18-13-6-5-10(14(17)8-13)9-16-12-4-2-3-11(15)7-12/h2-8,16-17H,9H2,1H3
InChIKeyOHHKPFYTVJHKNU-UHFFFAOYSA-N
XLogP3.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.78
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

5-bromo-2-[(4-methoxyanilino)methyl]phenol
CID 86023506
2-[(3-bromo-4-methylanilino)methyl]-5-methoxyphenol
CID 63333359
2-[[3-[(dimethylamino)methyl]anilino]methyl]-5-methoxyphenol
CID 61261950
2-[(2,4-dibromoanilino)methyl]-5-methoxyphenol
CID 61263805
2-[(4-fluoroanilino)methyl]-5-methoxyphenol
CID 61270048
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline
CID 28585613
2-[(3-chloro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61268573
5-methoxy-2-[[(5-methyl-3-pyridinyl)amino]methyl]phenol
CID 103824039
4-[(2-hydroxy-4-methoxyphenyl)methylamino]benzoic acid
CID 61262129
5-methoxy-2-[(pyridin-1-ium-2-ylamino)methyl]phenol
CID 7282837
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromoanilino)methyl]-5-methoxyphenol?
The IUPAC name of 2-[(3-bromoanilino)methyl]-5-methoxyphenol (CID 61267663) is 2-[(3-bromoanilino)methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(3-bromoanilino)methyl]-5-methoxyphenol?
The canonical SMILES for 2-[(3-bromoanilino)methyl]-5-methoxyphenol is COc1ccc(CNc2cccc(Br)c2)c(O)c1.
What is the InChIKey of 2-[(3-bromoanilino)methyl]-5-methoxyphenol?
The InChIKey is OHHKPFYTVJHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-18-13-6-5-10(14(17)8-13)9-16-12-4-2-3-11(15)7-12/h2-8,16-17H,9H2,1H3.
What are the key properties of 2-[(3-bromoanilino)methyl]-5-methoxyphenol?
2-[(3-bromoanilino)methyl]-5-methoxyphenol has a molecular weight of 308.18 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromoanilino)methyl]-5-methoxyphenol is sourced from PubChem (CID 61267663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).