(1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride

C13H21BrClNO3 — CID 171271146

IUPAC(1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(OC)c(Br)cc1OC.Cl
InChIInChI=1S/C13H20BrNO3.ClH/c1-4-5-10(16)13(15)8-6-12(18-3)9(14)7-11(8)17-2;/h6-7,10,13,16H,4-5,15H2,1-3H3;1H/t10-,13+;/m1./s1
InChIKeyUKBWIASKBBLEOW-HTKOBJQYSA-N
MW354.67 g/mol
LogP3.05
Rot. Bonds6

About (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride (PubChem CID 171271146) has the molecular formula C13H21BrClNO3 and a molecular weight of 354.67 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
PubChem CID171271146
Molecular FormulaC13H21BrClNO3
Molecular Weight354.67 g/mol
Exact Mass353.04
IUPAC Name(1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1cc(OC)c(Br)cc1OC.Cl
InChIInChI=1S/C13H20BrNO3.ClH/c1-4-5-10(16)13(15)8-6-12(18-3)9(14)7-11(8)17-2;/h6-7,10,13,16H,4-5,15H2,1-3H3;1H/t10-,13+;/m1./s1
InChIKeyUKBWIASKBBLEOW-HTKOBJQYSA-N
XLogP3.05
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.67
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171265473
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)pentan-2-ol;hydrochloride
CID 171262540
(1R,2S)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171265464
(4R)-4-amino-4-(4-bromo-2,5-dimethoxyphenyl)butan-1-ol;hydrochloride
CID 171214742
(1R,2S)-1-amino-1-(2-bromo-5-chlorophenyl)pentan-2-ol;hydrochloride
CID 171262038
2-amino-1-(4-bromo-2,5-dimethoxyphenyl)propan-1-ol
CID 58644855
(1S)-1-(4-bromo-2,5-dimethoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171214686
ethyl (3R)-3-amino-3-(4-bromo-2,5-dimethoxyphenyl)propanoate;hydrochloride
CID 171214738
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200
1-(4-bromo-2,5-dimethoxyphenyl)-2-ethylhexan-1-ol
CID 105057112
(1R)-1-(4-bromo-2,5-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171214707
4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol
CID 171263078

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride (CID 171271146) is (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1cc(OC)c(Br)cc1OC.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride?
The InChIKey is UKBWIASKBBLEOW-HTKOBJQYSA-N. The full InChI is InChI=1S/C13H20BrNO3.ClH/c1-4-5-10(16)13(15)8-6-12(18-3)9(14)7-11(8)17-2;/h6-7,10,13,16H,4-5,15H2,1-3H3;1H/t10-,13+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride has a molecular weight of 354.67 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(4-bromo-2,5-dimethoxyphenyl)pentan-2-ol;hydrochloride is sourced from PubChem (CID 171271146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).