2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride

C12H17BrClNOS — CID 115615181

IUPAC2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride
SMILESC=CCSCCNCc1cccc(Br)c1O.Cl
InChIInChI=1S/C12H16BrNOS.ClH/c1-2-7-16-8-6-14-9-10-4-3-5-11(13)12(10)15;/h2-5,14-15H,1,6-9H2;1H
InChIKeyZLGCSOFPULSHFN-UHFFFAOYSA-N
MW338.70 g/mol
LogP3.59
Rot. Bonds7

About 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride

2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride (PubChem CID 115615181) has the molecular formula C12H17BrClNOS and a molecular weight of 338.70 g/mol. Its IUPAC name is 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride
PubChem CID115615181
Molecular FormulaC12H17BrClNOS
Molecular Weight338.70 g/mol
Exact Mass336.99
IUPAC Name2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride
SMILESC=CCSCCNCc1cccc(Br)c1O.Cl
InChIInChI=1S/C12H16BrNOS.ClH/c1-2-7-16-8-6-14-9-10-4-3-5-11(13)12(10)15;/h2-5,14-15H,1,6-9H2;1H
InChIKeyZLGCSOFPULSHFN-UHFFFAOYSA-N
XLogP3.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.70
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol
CID 115907019
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
N-[(2,3-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615243
2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 61392182
2-[(2-prop-2-enylsulfanylethylamino)methyl]benzoic acid
CID 106429829
2-bromo-6-[(3-methylbutylamino)methyl]phenol
CID 61390268
N-[(3-bromo-4-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615242
2-bromo-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61392226
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597
N-[(4-ethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615239
N-[(2,4-dimethylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647860
2-prop-2-enylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 103647809

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride?
The IUPAC name of 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride (CID 115615181) is 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride is C=CCSCCNCc1cccc(Br)c1O.Cl.
What is the InChIKey of 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride?
The InChIKey is ZLGCSOFPULSHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS.ClH/c1-2-7-16-8-6-14-9-10-4-3-5-11(13)12(10)15;/h2-5,14-15H,1,6-9H2;1H.
What are the key properties of 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride?
2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride has a molecular weight of 338.70 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 115615181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).