2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride

C11H16BrCl2NO2 — CID 171253283

IUPAC2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc(Br)cc(Cl)c1O.Cl
InChIInChI=1S/C11H15BrClNO2.ClH/c1-11(2,5-15)10(14)7-3-6(12)4-8(13)9(7)16;/h3-4,10,15-16H,5,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyXHJMNTQRJCYHLU-HNCPQSOCSA-N
MW345.06 g/mol
LogP3.25
Rot. Bonds3

About 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride (PubChem CID 171253283) has the molecular formula C11H16BrCl2NO2 and a molecular weight of 345.06 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
PubChem CID171253283
Molecular FormulaC11H16BrCl2NO2
Molecular Weight345.06 g/mol
Exact Mass342.97
IUPAC Name2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1cc(Br)cc(Cl)c1O.Cl
InChIInChI=1S/C11H15BrClNO2.ClH/c1-11(2,5-15)10(14)7-3-6(12)4-8(13)9(7)16;/h3-4,10,15-16H,5,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyXHJMNTQRJCYHLU-HNCPQSOCSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.06
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-fluorophenol;hydrochloride
CID 171256743
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 131513048
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol
CID 131620451
methyl (3R)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171253262
4-bromo-2-chloro-6-[(1R)-1,2-diaminoethyl]phenol;hydrochloride
CID 171253275
methyl (3S)-3-amino-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256604
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171253683
2-[(1R)-1-amino-2-fluoroethyl]-4-bromo-6-chlorophenol;hydrochloride
CID 171253267
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2,3-difluorophenol
CID 171257945
4-bromo-2-chloro-6-[(1R)-1,3-diaminopropyl]phenol
CID 130792580
4-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2,6-dibromophenol;hydrochloride
CID 171239556
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171247568

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride (CID 171253283) is 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride is CC(C)(CO)[C@H](N)c1cc(Br)cc(Cl)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride?
The InChIKey is XHJMNTQRJCYHLU-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H15BrClNO2.ClH/c1-11(2,5-15)10(14)7-3-6(12)4-8(13)9(7)16;/h3-4,10,15-16H,5,14H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride?
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride has a molecular weight of 345.06 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-6-chlorophenol;hydrochloride is sourced from PubChem (CID 171253283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).