2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol

C11H11Br2NO — CID 104581528

IUPAC2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol
SMILESC#CCNC(C)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H11Br2NO/c1-3-4-14-7(2)9-5-8(12)6-10(13)11(9)15/h1,5-7,14-15H,4H2,2H3
InChIKeyXXFPYNLVWCZDEE-UHFFFAOYSA-N
MW333.02 g/mol
LogP3.20
Rot. Bonds3

About 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol

2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol (PubChem CID 104581528) has the molecular formula C11H11Br2NO and a molecular weight of 333.02 g/mol. Its IUPAC name is 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol
PubChem CID104581528
Molecular FormulaC11H11Br2NO
Molecular Weight333.02 g/mol
Exact Mass330.92
IUPAC Name2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol
SMILESC#CCNC(C)c1cc(Br)cc(Br)c1O
InChIInChI=1S/C11H11Br2NO/c1-3-4-14-7(2)9-5-8(12)6-10(13)11(9)15/h1,5-7,14-15H,4H2,2H3
InChIKeyXXFPYNLVWCZDEE-UHFFFAOYSA-N
XLogP3.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.02
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-6-[1-(3-fluoropropylamino)ethyl]phenol
CID 104583430
4-bromo-2-[1-(but-2-ynylamino)ethyl]-6-fluorophenol
CID 104583639
4-methoxy-2-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189507
2-[(1S)-1-amino-3-methylbutyl]-4,6-dibromophenol
CID 131473324
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-dibromophenol
CID 130990105
1-(3,5-dibromo-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859166
4-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189482
4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol
CID 104581720
2,4-dibromo-6-[(1S)-1,3-diaminopropyl]phenol
CID 131101236
3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile
CID 104586880
2-[(1R)-1-aminopentyl]-4,6-dibromophenol;hydrochloride
CID 171197666
methyl (3R)-3-amino-3-(3,5-dibromo-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171238676

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol (CID 104581528) is 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol is C#CCNC(C)c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol?
The InChIKey is XXFPYNLVWCZDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO/c1-3-4-14-7(2)9-5-8(12)6-10(13)11(9)15/h1,5-7,14-15H,4H2,2H3.
What are the key properties of 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol?
2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol has a molecular weight of 333.02 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[1-(prop-2-ynylamino)ethyl]phenol is sourced from PubChem (CID 104581528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).