(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol

C13H20BrNO — CID 171261706

IUPAC(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO/c1-3-4-5-12(16)13(15)10-7-6-9(2)8-11(10)14/h6-8,12-13,16H,3-5,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyKZKXONSUXMFMEB-QWHCGFSZSA-N
MW286.21 g/mol
LogP3.31
Rot. Bonds5

About (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol

(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol (PubChem CID 171261706) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
PubChem CID171261706
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol
SMILESCCCC[C@H](O)[C@H](N)c1ccc(C)cc1Br
InChIInChI=1S/C13H20BrNO/c1-3-4-5-12(16)13(15)10-7-6-9(2)8-11(10)14/h6-8,12-13,16H,3-5,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyKZKXONSUXMFMEB-QWHCGFSZSA-N
XLogP3.31
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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]-5-bromophenol;hydrochloride
CID 171268073
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)propan-2-ol;hydrochloride
CID 171261686
1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine
CID 115806741
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
CID 171267578
(1S,2R)-1-amino-1-(2-bromo-4-chlorophenyl)pentan-2-ol;hydrochloride
CID 171267737
(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
CID 131392240
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
CID 171270306
(1R)-1-(2-bromo-4-methylphenyl)-2,2-difluoroethanamine
CID 130626598

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol (CID 171261706) is (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol is CCCC[C@H](O)[C@H](N)c1ccc(C)cc1Br.
What is the InChIKey of (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol?
The InChIKey is KZKXONSUXMFMEB-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-3-4-5-12(16)13(15)10-7-6-9(2)8-11(10)14/h6-8,12-13,16H,3-5,15H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol?
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol has a molecular weight of 286.21 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)hexan-2-ol is sourced from PubChem (CID 171261706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).