2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol

C12H16BrNO2 — CID 115691143

IUPAC2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol
SMILESC=CC(C)NCc1cc(OC)cc(Br)c1O
InChIInChI=1S/C12H16BrNO2/c1-4-8(2)14-7-9-5-10(16-3)6-11(13)12(9)15/h4-6,8,14-15H,1,7H2,2-3H3
InChIKeyAYMYQODQBMRMGF-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.83
Rot. Bonds5

About 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol

2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol (PubChem CID 115691143) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol
PubChem CID115691143
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol
SMILESC=CC(C)NCc1cc(OC)cc(Br)c1O
InChIInChI=1S/C12H16BrNO2/c1-4-8(2)14-7-9-5-10(16-3)6-11(13)12(9)15/h4-6,8,14-15H,1,7H2,2-3H3
InChIKeyAYMYQODQBMRMGF-UHFFFAOYSA-N
XLogP2.83
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]but-3-en-2-amine
CID 115691183
2-[(but-3-en-2-ylamino)methyl]-4,6-dichlorophenol
CID 115691167
N-[(2-bromo-4,6-dimethoxyphenyl)methyl]propan-2-amine
CID 115735467
2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
CID 61391638
N-[(4-methoxy-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691288
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
N-[[4-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 61268180
3-[(3,5-dibromo-2-hydroxyphenyl)methylamino]butanenitrile
CID 104586880
3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol
CID 103827970
4-methoxy-2-methyl-6-(methylaminomethyl)phenol
CID 84657983
2-[(2-bromo-5-methoxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 103827953
N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine
CID 115711129

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol?
The IUPAC name of 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol (CID 115691143) is 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol.
What is the SMILES notation for 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol?
The canonical SMILES for 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol is C=CC(C)NCc1cc(OC)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol?
The InChIKey is AYMYQODQBMRMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-4-8(2)14-7-9-5-10(16-3)6-11(13)12(9)15/h4-6,8,14-15H,1,7H2,2-3H3.
What are the key properties of 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol?
2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol has a molecular weight of 286.17 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(but-3-en-2-ylamino)methyl]-4-methoxyphenol is sourced from PubChem (CID 115691143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).