2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol

C12H18BrNO2 — CID 171267578

IUPAC2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
SMILESCCCC[C@@H](O)[C@@H](N)c1cccc(Br)c1O
InChIInChI=1S/C12H18BrNO2/c1-2-3-7-10(15)11(14)8-5-4-6-9(13)12(8)16/h4-6,10-11,15-16H,2-3,7,14H2,1H3/t10-,11+/m1/s1
InChIKeyDCVKIMYEWLOGLA-MNOVXSKESA-N
MW288.18 g/mol
LogP2.71
Rot. Bonds5

About 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol

2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol (PubChem CID 171267578) has the molecular formula C12H18BrNO2 and a molecular weight of 288.18 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
PubChem CID171267578
Molecular FormulaC12H18BrNO2
Molecular Weight288.18 g/mol
Exact Mass287.05
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
SMILESCCCC[C@@H](O)[C@@H](N)c1cccc(Br)c1O
InChIInChI=1S/C12H18BrNO2/c1-2-3-7-10(15)11(14)8-5-4-6-9(13)12(8)16/h4-6,10-11,15-16H,2-3,7,14H2,1H3/t10-,11+/m1/s1
InChIKeyDCVKIMYEWLOGLA-MNOVXSKESA-N
XLogP2.71
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 52.71
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,2S)-1-amino-2-hydroxyhexyl]-6-fluorophenol
CID 171260987
2-[(1R)-1-aminohexyl]-6-bromophenol;hydrochloride
CID 171202780
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
CID 171261706
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
CID 171268073
(1S,2R)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171267713
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)hexan-2-ol
CID 171262039
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromo-4-nitrophenol
CID 171270660
2-[(1S)-1-amino-2,2-difluoroethyl]-6-bromophenol
CID 131151173
2-[(1R,2S)-1-amino-2-hydroxy-3,3-dimethylbutyl]-6-bromophenol
CID 171261889
2-[(1R,2S)-1-amino-2-hydroxypentyl]-6-fluorophenol;hydrochloride
CID 171260986
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
(1S,2R)-1-amino-1-(1H-indol-4-yl)hexan-2-ol
CID 171268241

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol (CID 171267578) is 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol is CCCC[C@@H](O)[C@@H](N)c1cccc(Br)c1O.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol?
The InChIKey is DCVKIMYEWLOGLA-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-2-3-7-10(15)11(14)8-5-4-6-9(13)12(8)16/h4-6,10-11,15-16H,2-3,7,14H2,1H3/t10-,11+/m1/s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol?
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol has a molecular weight of 288.18 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol is sourced from PubChem (CID 171267578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).