2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol

C14H13BrINO — CID 114256858

IUPAC2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
SMILESCc1c(I)cccc1NCc1cccc(Br)c1O
InChIInChI=1S/C14H13BrINO/c1-9-12(16)6-3-7-13(9)17-8-10-4-2-5-11(15)14(10)18/h2-7,17-18H,8H2,1H3
InChIKeyRUJAIOMUPSVXGJ-UHFFFAOYSA-N
MW418.07 g/mol
LogP4.68
Rot. Bonds3

About 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol

2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol (PubChem CID 114256858) has the molecular formula C14H13BrINO and a molecular weight of 418.07 g/mol. Its IUPAC name is 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
PubChem CID114256858
Molecular FormulaC14H13BrINO
Molecular Weight418.07 g/mol
Exact Mass416.92
IUPAC Name2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol
SMILESCc1c(I)cccc1NCc1cccc(Br)c1O
InChIInChI=1S/C14H13BrINO/c1-9-12(16)6-3-7-13(9)17-8-10-4-2-5-11(15)14(10)18/h2-7,17-18H,8H2,1H3
InChIKeyRUJAIOMUPSVXGJ-UHFFFAOYSA-N
XLogP4.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.07
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-2-hydroxyphenyl)methylamino]-2,6-dimethylphenol
CID 61391803
methyl 3-[(3-bromo-2-hydroxyphenyl)methylamino]-2-methylbenzoate
CID 61390835
N-[(2-ethylphenyl)methyl]-3-iodo-2-methylaniline
CID 114256925
2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
CID 103818301
2-bromo-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 61390986
2-bromo-6-[(4-bromo-2-methylanilino)methyl]phenol
CID 61390276
2-bromo-6-[(2,5-dimethylanilino)methyl]phenol
CID 61390137
2-bromo-6-[(2-propan-2-ylanilino)methyl]phenol
CID 61390242
2-bromo-6-[[(6-bromo-2-methyl-3-pyridinyl)amino]methyl]phenol
CID 104599949
2-bromo-6-[[2-(ethoxymethyl)anilino]methyl]phenol
CID 61391843
2-bromo-6-[(2-fluoro-5-methylanilino)methyl]phenol
CID 61390509
2-bromo-6-[[2-(2-methoxyethyl)anilino]methyl]phenol
CID 102847681

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol (CID 114256858) is 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol is Cc1c(I)cccc1NCc1cccc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol?
The InChIKey is RUJAIOMUPSVXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrINO/c1-9-12(16)6-3-7-13(9)17-8-10-4-2-5-11(15)14(10)18/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol?
2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol has a molecular weight of 418.07 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(3-iodo-2-methylanilino)methyl]phenol is sourced from PubChem (CID 114256858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).