2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol

C14H13BrINO — CID 114261908

IUPAC2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2ccc(I)c(Br)c2)c1O
InChIInChI=1S/C14H13BrINO/c1-9-3-2-4-10(14(9)18)8-17-11-5-6-13(16)12(15)7-11/h2-7,17-18H,8H2,1H3
InChIKeyULKXLHGSSDDDCL-UHFFFAOYSA-N
MW418.07 g/mol
LogP4.68
Rot. Bonds3

About 2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol

2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol (PubChem CID 114261908) has the molecular formula C14H13BrINO and a molecular weight of 418.07 g/mol. Its IUPAC name is 2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol.

Molecular Properties

Compound Name2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol
PubChem CID114261908
Molecular FormulaC14H13BrINO
Molecular Weight418.07 g/mol
Exact Mass416.92
IUPAC Name2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol
SMILESCc1cccc(CNc2ccc(I)c(Br)c2)c1O
InChIInChI=1S/C14H13BrINO/c1-9-3-2-4-10(14(9)18)8-17-11-5-6-13(16)12(15)7-11/h2-7,17-18H,8H2,1H3
InChIKeyULKXLHGSSDDDCL-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

2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
3-bromo-N-[(2-fluorophenyl)methyl]-4-iodoaniline
CID 114262005
2-methyl-6-[[4-methyl-3-(trifluoromethyl)anilino]methyl]phenol
CID 115951655
2-chloro-6-[(3-iodo-4-methylanilino)methyl]phenol
CID 112606492
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
2-[(2-bromo-5-fluoroanilino)methyl]-6-methylphenol
CID 107632779
2-[(4-chloro-2-iodoanilino)methyl]-6-methylphenol
CID 107631732
2-[[4-(diethylamino)anilino]methyl]-6-methylphenol
CID 115904064
N-[2-chloro-4-[(2-hydroxy-3-methylphenyl)methylamino]phenyl]acetamide
CID 115904078
2-methyl-6-[[3-(1,2,4-triazol-4-yl)anilino]methyl]phenol
CID 115904248
2-[(3-fluoro-2-iodoanilino)methyl]-6-methylphenol
CID 114258304
2-[[[6-(dimethylamino)-3-pyridinyl]amino]methyl]-6-methylphenol
CID 112553810

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol?
The IUPAC name of 2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol (CID 114261908) is 2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol.
What is the SMILES notation for 2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol?
The canonical SMILES for 2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol is Cc1cccc(CNc2ccc(I)c(Br)c2)c1O.
What is the InChIKey of 2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol?
The InChIKey is ULKXLHGSSDDDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrINO/c1-9-3-2-4-10(14(9)18)8-17-11-5-6-13(16)12(15)7-11/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol?
2-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol 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-[(3-bromo-4-iodoanilino)methyl]-6-methylphenol is sourced from PubChem (CID 114261908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).