2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride

C11H15BrClNO — CID 171224293

IUPAC2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(Br)cc1O.Cl
InChIInChI=1S/C11H14BrNO.ClH/c1-7(2)5-10(13)9-4-3-8(12)6-11(9)14;/h3-4,6,10,14H,1,5,13H2,2H3;1H/t10-;/m0./s1
InChIKeyOCQWMWCDVFNTNY-PPHPATTJSA-N
MW292.60 g/mol
LogP3.54
Rot. Bonds3

About 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride

2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride (PubChem CID 171224293) has the molecular formula C11H15BrClNO and a molecular weight of 292.60 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
PubChem CID171224293
Molecular FormulaC11H15BrClNO
Molecular Weight292.60 g/mol
Exact Mass291.00
IUPAC Name2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
SMILESC=C(C)C[C@H](N)c1ccc(Br)cc1O.Cl
InChIInChI=1S/C11H14BrNO.ClH/c1-7(2)5-10(13)9-4-3-8(12)6-11(9)14;/h3-4,6,10,14H,1,5,13H2,2H3;1H/t10-;/m0./s1
InChIKeyOCQWMWCDVFNTNY-PPHPATTJSA-N
XLogP3.54
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 ≤ 53.54
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

(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171235050
(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131436877
(1R)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131299254
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-methoxyphenol
CID 171220210
2-[(1R)-1-amino-4-methylpentyl]-5-bromophenol;hydrochloride
CID 171204721
2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride
CID 171224277
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-bromophenol;hydrochloride
CID 171203537
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
2-[(1S)-1-amino-4-hydroxybutyl]-5-bromophenol
CID 171224302
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
CID 105004259
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-en-1-amine
CID 171227627

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride (CID 171224293) is 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride is C=C(C)C[C@H](N)c1ccc(Br)cc1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride?
The InChIKey is OCQWMWCDVFNTNY-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14BrNO.ClH/c1-7(2)5-10(13)9-4-3-8(12)6-11(9)14;/h3-4,6,10,14H,1,5,13H2,2H3;1H/t10-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride?
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride has a molecular weight of 292.60 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride is sourced from PubChem (CID 171224293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).