(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride

C13H20Br2ClNO — CID 171271478

IUPAC(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(Br)c(Br)c1.Cl
InChIInChI=1S/C13H19Br2NO.ClH/c1-8(2)3-6-12(17)13(16)9-4-5-10(14)11(15)7-9;/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyMVLRNAXKYGBUQZ-KZCZEQIWSA-N
MW401.57 g/mol
LogP4.43
Rot. Bonds5

About (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171271478) has the molecular formula C13H20Br2ClNO and a molecular weight of 401.57 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171271478
Molecular FormulaC13H20Br2ClNO
Molecular Weight401.57 g/mol
Exact Mass398.96
IUPAC Name(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1ccc(Br)c(Br)c1.Cl
InChIInChI=1S/C13H19Br2NO.ClH/c1-8(2)3-6-12(17)13(16)9-4-5-10(14)11(15)7-9;/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3;1H/t12-,13+;/m1./s1
InChIKeyMVLRNAXKYGBUQZ-KZCZEQIWSA-N
XLogP4.43
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
CID 171267231
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268512
(1S,2R)-1-amino-1-(4-bromo-3-nitrophenyl)-5-methylhexan-2-ol
CID 171268511
(1R)-1-(3,4-dibromophenyl)-4-methylpentan-1-amine
CID 171215462
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
(1R,2S)-1-amino-1-(3,4-dibromophenyl)-3-methylpentan-2-ol
CID 171265799
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol
CID 171261951

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride (CID 171271478) is (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride is CC(C)CC[C@@H](O)[C@@H](N)c1ccc(Br)c(Br)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is MVLRNAXKYGBUQZ-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H19Br2NO.ClH/c1-8(2)3-6-12(17)13(16)9-4-5-10(14)11(15)7-9;/h4-5,7-8,12-13,17H,3,6,16H2,1-2H3;1H/t12-,13+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 401.57 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171271478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).