4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol

C17H19Br2NO2 — CID 123743780

IUPAC4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol
SMILESCc1cc(Oc2c(Br)cc(N)c(C)c2Br)cc(C(C)C)c1O
InChIInChI=1S/C17H19Br2NO2/c1-8(2)12-6-11(5-9(3)16(12)21)22-17-13(18)7-14(20)10(4)15(17)19/h5-8,21H,20H2,1-4H3
InChIKeySKQIHBXCJDJVHX-UHFFFAOYSA-N
MW429.15 g/mol
LogP6.03
Rot. Bonds3

About 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol

4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol (PubChem CID 123743780) has the molecular formula C17H19Br2NO2 and a molecular weight of 429.15 g/mol. Its IUPAC name is 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol.

Molecular Properties

Compound Name4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol
PubChem CID123743780
Molecular FormulaC17H19Br2NO2
Molecular Weight429.15 g/mol
Exact Mass426.98
IUPAC Name4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol
SMILESCc1cc(Oc2c(Br)cc(N)c(C)c2Br)cc(C(C)C)c1O
InChIInChI=1S/C17H19Br2NO2/c1-8(2)12-6-11(5-9(3)16(12)21)22-17-13(18)7-14(20)10(4)15(17)19/h5-8,21H,20H2,1-4H3
InChIKeySKQIHBXCJDJVHX-UHFFFAOYSA-N
XLogP6.03
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.15
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[3,5-dibromo-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 10368718
[3,5-dibromo-4-(3-fluoro-4-methoxy-5-propan-2-ylphenoxy)-2-methylphenyl] acetate
CID 87804956
2-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-methylbenzoyl]amino]acetic acid
CID 87656667
CID 58662835
CID 58662835
1-[[3,5-dichloro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 10479005
5-amino-2-bromo-3,6-dimethylphenol
CID 84784556
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzamide;2-methylpropanoic acid
CID 22255800
4-(2,6-dibromophenoxy)-2-[(E)-2-phenylethenyl]-6-propan-2-ylphenol
CID 141086933
4-iodo-2-methyl-6-propan-2-ylphenol
CID 158347336
2-[[3,5-dichloro-6-fluoro-4-(4-hydroxy-3-methyl-5-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid
CID 20732370

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol?
The IUPAC name of 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol (CID 123743780) is 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol.
What is the SMILES notation for 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol?
The canonical SMILES for 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol is Cc1cc(Oc2c(Br)cc(N)c(C)c2Br)cc(C(C)C)c1O.
What is the InChIKey of 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol?
The InChIKey is SKQIHBXCJDJVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO2/c1-8(2)12-6-11(5-9(3)16(12)21)22-17-13(18)7-14(20)10(4)15(17)19/h5-8,21H,20H2,1-4H3.
What are the key properties of 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol?
4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol has a molecular weight of 429.15 g/mol, XLogP of 6.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-dibromo-3-methylphenoxy)-2-methyl-6-propan-2-ylphenol is sourced from PubChem (CID 123743780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).