2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride

C11H15BrClNO — CID 171252956

IUPAC2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride
SMILESC=CC[C@H](N)c1c(Br)ccc(C)c1O.Cl
InChIInChI=1S/C11H14BrNO.ClH/c1-3-4-9(13)10-8(12)6-5-7(2)11(10)14;/h3,5-6,9,14H,1,4,13H2,2H3;1H/t9-;/m0./s1
InChIKeyOMGXDBWBDMRIEN-FVGYRXGTSA-N
MW292.60 g/mol
LogP3.46
Rot. Bonds3

About 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride

2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride (PubChem CID 171252956) has the molecular formula C11H15BrClNO and a molecular weight of 292.60 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride
PubChem CID171252956
Molecular FormulaC11H15BrClNO
Molecular Weight292.60 g/mol
Exact Mass291.00
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride
SMILESC=CC[C@H](N)c1c(Br)ccc(C)c1O.Cl
InChIInChI=1S/C11H14BrNO.ClH/c1-3-4-9(13)10-8(12)6-5-7(2)11(10)14;/h3,5-6,9,14H,1,4,13H2,2H3;1H/t9-;/m0./s1
InChIKeyOMGXDBWBDMRIEN-FVGYRXGTSA-N
XLogP3.46
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride
CID 171256416
2-(1-amino-2-hydroxyethyl)-3-bromo-6-methylphenol
CID 84803050
2-[(1S)-1-amino-3-methylbutyl]-3-bromo-6-methylphenol;hydrochloride
CID 171252974
3-[(1S)-1-aminobut-3-enyl]-4-bromo-2-hydroxybenzoic acid
CID 171254630
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884
2-[(1S)-1-aminobut-3-enyl]-6-methyl-3-nitrophenol
CID 171255300
2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255695
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
CID 131586543
5-(1-aminobut-3-enyl)-2-bromophenol
CID 130043206
2-[(1S)-1-aminobutyl]-3,6-dibromophenol;hydrochloride
CID 171253320
2-[(S)-amino(thiophen-2-yl)methyl]-3-bromo-6-methylphenol;hydrochloride
CID 171256307

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride (CID 171252956) is 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride is C=CC[C@H](N)c1c(Br)ccc(C)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride?
The InChIKey is OMGXDBWBDMRIEN-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H14BrNO.ClH/c1-3-4-9(13)10-8(12)6-5-7(2)11(10)14;/h3,5-6,9,14H,1,4,13H2,2H3;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride?
2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride has a molecular weight of 292.60 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobut-3-enyl]-3-bromo-6-methylphenol;hydrochloride is sourced from PubChem (CID 171252956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).