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

C11H18BrClN2O2 — CID 171253088

IUPAC6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1c(Br)ccc(N)c1O.Cl
InChIInChI=1S/C11H17BrN2O2.ClH/c1-11(2,5-15)10(14)8-6(12)3-4-7(13)9(8)16;/h3-4,10,15-16H,5,13-14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyYJECSGVCGCORID-HNCPQSOCSA-N
MW325.63 g/mol
LogP2.18
Rot. Bonds3

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

6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride (PubChem CID 171253088) has the molecular formula C11H18BrClN2O2 and a molecular weight of 325.63 g/mol. Its IUPAC name is 6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride.

Molecular Properties

Compound Name6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride
PubChem CID171253088
Molecular FormulaC11H18BrClN2O2
Molecular Weight325.63 g/mol
Exact Mass324.02
IUPAC Name6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride
SMILESCC(C)(CO)[C@H](N)c1c(Br)ccc(N)c1O.Cl
InChIInChI=1S/C11H17BrN2O2.ClH/c1-11(2,5-15)10(14)8-6(12)3-4-7(13)9(8)16;/h3-4,10,15-16H,5,13-14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyYJECSGVCGCORID-HNCPQSOCSA-N
XLogP2.18
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.63
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-methylphenol
CID 131586543
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-6-chlorophenol
CID 131491216
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171257996
6-amino-2-[(1R)-1-aminoethyl]-3-bromophenol;hydrochloride
CID 171256402
6-amino-2-[(1S)-1-aminobutyl]-3-bromophenol;hydrochloride
CID 171253086
6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromo-2-fluorophenol;hydrochloride
CID 171256275
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
3-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-4-bromophenol;hydrochloride
CID 171240853
6-amino-2-[(1R)-1-aminobut-3-enyl]-3-bromophenol;hydrochloride
CID 171256416
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253555
(3R)-3-amino-3-(2,6-dichlorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245495

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride?
The IUPAC name of 6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride (CID 171253088) is 6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride.
What is the SMILES notation for 6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride?
The canonical SMILES for 6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride is CC(C)(CO)[C@H](N)c1c(Br)ccc(N)c1O.Cl.
What is the InChIKey of 6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride?
The InChIKey is YJECSGVCGCORID-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H17BrN2O2.ClH/c1-11(2,5-15)10(14)8-6(12)3-4-7(13)9(8)16;/h3-4,10,15-16H,5,13-14H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of 6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride?
6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride has a molecular weight of 325.63 g/mol, XLogP of 2.18, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-bromophenol;hydrochloride is sourced from PubChem (CID 171253088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).