2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol

C14H22BrNO — CID 51983771

IUPAC2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(N)c(O)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-13(2,3)8-14(4,5)9-6-10(15)12(17)11(16)7-9/h6-7,17H,8,16H2,1-5H3
InChIKeyPOXBNQWUOQWEQL-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.45
Rot. Bonds2

About 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol

2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 51983771) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID51983771
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(N)c(O)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-13(2,3)8-14(4,5)9-6-10(15)12(17)11(16)7-9/h6-7,17H,8,16H2,1-5H3
InChIKeyPOXBNQWUOQWEQL-UHFFFAOYSA-N
XLogP4.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 51983771) is 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(N)c(O)c(Br)c1.
What is the InChIKey of 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is POXBNQWUOQWEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-13(2,3)8-14(4,5)9-6-10(15)12(17)11(16)7-9/h6-7,17H,8,16H2,1-5H3.
What are the key properties of 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 300.24 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 51983771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).