2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol

C13H16BrNO2 — CID 116642924

IUPAC2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
SMILESCC#CCCNCc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C13H16BrNO2/c1-3-4-5-6-15-9-10-7-11(14)13(16)12(8-10)17-2/h7-8,15-16H,5-6,9H2,1-2H3
InChIKeyMUYHGBJBHAVIFT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.67
Rot. Bonds5

About 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol

2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol (PubChem CID 116642924) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
PubChem CID116642924
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
SMILESCC#CCCNCc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C13H16BrNO2/c1-3-4-5-6-15-9-10-7-11(14)13(16)12(8-10)17-2/h7-8,15-16H,5-6,9H2,1-2H3
InChIKeyMUYHGBJBHAVIFT-UHFFFAOYSA-N
XLogP2.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-bromo-6-methoxy-4-[(5-methylhexylamino)methyl]phenol
CID 115324827
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
CID 60733268
2-bromo-6-methoxy-4-[[4-(2-methoxyethoxy)butylamino]methyl]phenol
CID 115671182
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-ethylethanesulfonamide
CID 103720596
2-bromo-4-[[(2-chlorophenyl)methylamino]methyl]-6-methoxyphenol
CID 29292955
2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol
CID 28718642
2-bromo-6-methoxy-4-[(thiophen-3-ylmethylamino)methyl]phenol
CID 55162656
2-bromo-4-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-6-methoxyphenol
CID 28651774
2-bromo-6-methoxy-4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 104625173
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43400031

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol (CID 116642924) is 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol is CC#CCCNCc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol?
The InChIKey is MUYHGBJBHAVIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-3-4-5-6-15-9-10-7-11(14)13(16)12(8-10)17-2/h7-8,15-16H,5-6,9H2,1-2H3.
What are the key properties of 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol?
2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol has a molecular weight of 298.18 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol is sourced from PubChem (CID 116642924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).