4-bromo-2-[(but-2-ynylamino)methyl]phenol

C11H12BrNO — CID 115866209

IUPAC4-bromo-2-[(but-2-ynylamino)methyl]phenol
SMILESCC#CCNCc1cc(Br)ccc1O
InChIInChI=1S/C11H12BrNO/c1-2-3-6-13-8-9-7-10(12)4-5-11(9)14/h4-5,7,13-14H,6,8H2,1H3
InChIKeyAAXLEGHACZOAKX-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.27
Rot. Bonds3

About 4-bromo-2-[(but-2-ynylamino)methyl]phenol

4-bromo-2-[(but-2-ynylamino)methyl]phenol (PubChem CID 115866209) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 4-bromo-2-[(but-2-ynylamino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(but-2-ynylamino)methyl]phenol
PubChem CID115866209
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name4-bromo-2-[(but-2-ynylamino)methyl]phenol
SMILESCC#CCNCc1cc(Br)ccc1O
InChIInChI=1S/C11H12BrNO/c1-2-3-6-13-8-9-7-10(12)4-5-11(9)14/h4-5,7,13-14H,6,8H2,1H3
InChIKeyAAXLEGHACZOAKX-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(but-2-ynylamino)methyl]-4-methoxyphenol
CID 115908793
4-bromo-2-[(prop-2-enylamino)methyl]phenol
CID 50999586
6-[(but-2-ynylamino)methyl]-1,3-benzodioxol-5-ol
CID 115866504
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324955
4-bromo-2-[[(2-methoxyphenyl)methylamino]methyl]phenol
CID 45029997
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
4-bromo-2-[(2-ethoxypropylamino)methyl]phenol
CID 115655656
4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol
CID 103838856
2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-4-fluorophenol
CID 103948044
5-bromo-N-but-2-ynyl-2-hydroxybenzamide
CID 103871171
N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine
CID 130617331
methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
CID 107737813

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(but-2-ynylamino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(but-2-ynylamino)methyl]phenol (CID 115866209) is 4-bromo-2-[(but-2-ynylamino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(but-2-ynylamino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(but-2-ynylamino)methyl]phenol is CC#CCNCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(but-2-ynylamino)methyl]phenol?
The InChIKey is AAXLEGHACZOAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-2-3-6-13-8-9-7-10(12)4-5-11(9)14/h4-5,7,13-14H,6,8H2,1H3.
What are the key properties of 4-bromo-2-[(but-2-ynylamino)methyl]phenol?
4-bromo-2-[(but-2-ynylamino)methyl]phenol has a molecular weight of 254.13 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(but-2-ynylamino)methyl]phenol is sourced from PubChem (CID 115866209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).