(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride

C13H22ClNO3 — CID 171162200

IUPAC(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-4-5-10(15)13(14)9-6-7-11(16-2)12(8-9)17-3;/h6-8,10,13,15H,4-5,14H2,1-3H3;1H/t10-,13+;/m1./s1
InChIKeyXZFIRTFVWBGGIN-HTKOBJQYSA-N
MW275.78 g/mol
LogP2.29
Rot. Bonds6

About (1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride

(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride (PubChem CID 171162200) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
PubChem CID171162200
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@@H](O)[C@@H](N)c1ccc(OC)c(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-4-5-10(15)13(14)9-6-7-11(16-2)12(8-9)17-3;/h6-8,10,13,15H,4-5,14H2,1-3H3;1H/t10-,13+;/m1./s1
InChIKeyXZFIRTFVWBGGIN-HTKOBJQYSA-N
XLogP2.29
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S)-1-amino-1-(4-fluoro-3-methoxyphenyl)pentan-2-ol
CID 171159915
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264606
(1S,2R)-1-amino-1-(4-methoxy-3-methylphenyl)hexan-2-ol
CID 171270776
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160851
5-amino-2-(3,4-dimethoxyphenyl)octan-4-ol
CID 83928886
ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
(1R,2S)-1-amino-1-(3,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160772
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)pentan-2-ol;hydrochloride
CID 171262540
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
1,2-dimethoxy-4-pentan-2-ylbenzene
CID 67564949

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride (CID 171162200) is (1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride is CCC[C@@H](O)[C@@H](N)c1ccc(OC)c(OC)c1.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride?
The InChIKey is XZFIRTFVWBGGIN-HTKOBJQYSA-N. The full InChI is InChI=1S/C13H21NO3.ClH/c1-4-5-10(15)13(14)9-6-7-11(16-2)12(8-9)17-3;/h6-8,10,13,15H,4-5,14H2,1-3H3;1H/t10-,13+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride has a molecular weight of 275.78 g/mol, XLogP of 2.29, 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-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride is sourced from PubChem (CID 171162200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).