2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride

C11H17BrClNO — CID 171198644

IUPAC2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride
SMILESCCC(C)[C@@H](N)c1cc(Br)ccc1O.Cl
InChIInChI=1S/C11H16BrNO.ClH/c1-3-7(2)11(13)9-6-8(12)4-5-10(9)14;/h4-7,11,14H,3,13H2,1-2H3;1H/t7?,11-;/m1./s1
InChIKeyYTMSQCRGHFUCFX-HYEBNMQDSA-N
MW294.62 g/mol
LogP3.62
Rot. Bonds3

About 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride

2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride (PubChem CID 171198644) has the molecular formula C11H17BrClNO and a molecular weight of 294.62 g/mol. Its IUPAC name is 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride
PubChem CID171198644
Molecular FormulaC11H17BrClNO
Molecular Weight294.62 g/mol
Exact Mass293.02
IUPAC Name2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride
SMILESCCC(C)[C@@H](N)c1cc(Br)ccc1O.Cl
InChIInChI=1S/C11H16BrNO.ClH/c1-3-7(2)11(13)9-6-8(12)4-5-10(9)14;/h4-7,11,14H,3,13H2,1-2H3;1H/t7?,11-;/m1./s1
InChIKeyYTMSQCRGHFUCFX-HYEBNMQDSA-N
XLogP3.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.62
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171221153
(1R)-1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171201616
1-(5-bromo-2-fluorophenyl)-2-methylbutan-1-amine
CID 79742752
1-(2,4-dibromophenyl)-2-methylbutan-1-amine
CID 107946440
(1S)-1-(4-bromo-2-chlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171223655
1-(4-bromo-2-methylphenyl)-2-methylbutan-1-amine
CID 105017362
(1R,2S)-1-amino-1-(5-bromo-2-ethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171262942
4-[(1S)-1-amino-2-methylbutyl]-2-methylphenol;hydrochloride
CID 171232746
3-[(1S)-1-amino-2-methylbutyl]-4-bromophenol
CID 131009992
2-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol;hydrochloride
CID 171198651
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
ethyl 2-(5-bromo-2-hydroxyphenyl)-2-hydroxyacetate
CID 117439456

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride (CID 171198644) is 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride is CCC(C)[C@@H](N)c1cc(Br)ccc1O.Cl.
What is the InChIKey of 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride?
The InChIKey is YTMSQCRGHFUCFX-HYEBNMQDSA-N. The full InChI is InChI=1S/C11H16BrNO.ClH/c1-3-7(2)11(13)9-6-8(12)4-5-10(9)14;/h4-7,11,14H,3,13H2,1-2H3;1H/t7?,11-;/m1./s1.
What are the key properties of 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride?
2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride has a molecular weight of 294.62 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-amino-2-methylbutyl]-4-bromophenol;hydrochloride is sourced from PubChem (CID 171198644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).