(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride

C13H22ClNO3 — CID 171160851

IUPAC(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@H](O)[C@H](N)c1cc(OC)cc(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-4-5-12(15)13(14)9-6-10(16-2)8-11(7-9)17-3;/h6-8,12-13,15H,4-5,14H2,1-3H3;1H/t12-,13+;/m0./s1
InChIKeyPQJOYPQNEYQFSZ-JHEYCYPBSA-N
MW275.78 g/mol
LogP2.29
Rot. Bonds6

About (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride (PubChem CID 171160851) has the molecular formula C13H22ClNO3 and a molecular weight of 275.78 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
PubChem CID171160851
Molecular FormulaC13H22ClNO3
Molecular Weight275.78 g/mol
Exact Mass275.13
IUPAC Name(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
SMILESCCC[C@H](O)[C@H](N)c1cc(OC)cc(OC)c1.Cl
InChIInChI=1S/C13H21NO3.ClH/c1-4-5-12(15)13(14)9-6-10(16-2)8-11(7-9)17-3;/h6-8,12-13,15H,4-5,14H2,1-3H3;1H/t12-,13+;/m0./s1
InChIKeyPQJOYPQNEYQFSZ-JHEYCYPBSA-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

5-[(1S,2R)-1-amino-2-hydroxypentyl]benzene-1,3-diol;hydrochloride
CID 171266831
(1S,2R)-1-amino-1-(3,4-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171162200
(1R,2S)-1-amino-1-(3,5-dichlorophenyl)pentan-2-ol;hydrochloride
CID 171160232
(1R)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171199679
(1S)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171219207
4-[(1R,2S)-1-amino-2-hydroxypentyl]-2,6-dimethylphenol;hydrochloride
CID 171262455
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171160857
4-[(1S,2R)-1-amino-2-hydroxypentyl]-2,6-ditert-butylphenol
CID 171162047
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]pentan-2-ol;hydrochloride
CID 171161781
(1S,2R)-1-amino-1-(3-methoxyphenyl)butan-2-ol;hydrochloride
CID 171161967
(1R,2S)-1-amino-1-(4-fluoro-3-methoxyphenyl)pentan-2-ol
CID 171159915

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride (CID 171160851) is (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride is CCC[C@H](O)[C@H](N)c1cc(OC)cc(OC)c1.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride?
The InChIKey is PQJOYPQNEYQFSZ-JHEYCYPBSA-N. The full InChI is InChI=1S/C13H21NO3.ClH/c1-4-5-12(15)13(14)9-6-10(16-2)8-11(7-9)17-3;/h6-8,12-13,15H,4-5,14H2,1-3H3;1H/t12-,13+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(3,5-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 (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride is sourced from PubChem (CID 171160851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).