2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride

C12H19BrClNO2 — CID 171268073

IUPAC2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1ccc(Br)cc1O.Cl
InChIInChI=1S/C12H18BrNO2.ClH/c1-2-3-4-10(15)12(14)9-6-5-8(13)7-11(9)16;/h5-7,10,12,15-16H,2-4,14H2,1H3;1H/t10-,12+;/m1./s1
InChIKeyGCQBRVYNXARGAT-IYJPBCIQSA-N
MW324.65 g/mol
LogP3.13
Rot. Bonds5

About 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride

2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride (PubChem CID 171268073) has the molecular formula C12H19BrClNO2 and a molecular weight of 324.65 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
PubChem CID171268073
Molecular FormulaC12H19BrClNO2
Molecular Weight324.65 g/mol
Exact Mass323.03
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride
SMILESCCCC[C@@H](O)[C@@H](N)c1ccc(Br)cc1O.Cl
InChIInChI=1S/C12H18BrNO2.ClH/c1-2-3-4-10(15)12(14)9-6-5-8(13)7-11(9)16;/h5-7,10,12,15-16H,2-4,14H2,1H3;1H/t10-,12+;/m1./s1
InChIKeyGCQBRVYNXARGAT-IYJPBCIQSA-N
XLogP3.13
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.65
LogP ≤ 53.13
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-hydroxybutyl]-5-bromophenol
CID 130715024
2-[(1S)-1-aminohexyl]-5-bromophenol;hydrochloride
CID 171224277
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
CID 171261706
2-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromophenol
CID 130691450
2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
CID 171270306
5-bromo-2-[(1S,2S)-1,2-diaminopropyl]phenol
CID 130863037
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
CID 171267578
(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
5-[(1S,2R)-1-amino-2-hydroxyhexyl]benzene-1,3-diol;hydrochloride
CID 171266833
2-[(1R)-1-amino-4-methylpentyl]-5-bromophenol;hydrochloride
CID 171204721

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride (CID 171268073) is 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride is CCCC[C@@H](O)[C@@H](N)c1ccc(Br)cc1O.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride?
The InChIKey is GCQBRVYNXARGAT-IYJPBCIQSA-N. The full InChI is InChI=1S/C12H18BrNO2.ClH/c1-2-3-4-10(15)12(14)9-6-5-8(13)7-11(9)16;/h5-7,10,12,15-16H,2-4,14H2,1H3;1H/t10-,12+;/m1./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-5-bromophenol;hydrochloride has a molecular weight of 324.65 g/mol, XLogP of 3.13, 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]-5-bromophenol;hydrochloride is sourced from PubChem (CID 171268073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).