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

C14H24ClNO3 — CID 171160857

IUPAC(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCOc1cc(OC)cc([C@@H](N)[C@@H](O)C(C)(C)C)c1.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-14(2,3)13(16)12(15)9-6-10(17-4)8-11(7-9)18-5;/h6-8,12-13,16H,15H2,1-5H3;1H/t12-,13-;/m1./s1
InChIKeyPVBBYIQRTYDLAX-OJERSXHUSA-N
MW289.80 g/mol
LogP2.53
Rot. Bonds4

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

(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride (PubChem CID 171160857) has the molecular formula C14H24ClNO3 and a molecular weight of 289.80 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
PubChem CID171160857
Molecular FormulaC14H24ClNO3
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Name(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
SMILESCOc1cc(OC)cc([C@@H](N)[C@@H](O)C(C)(C)C)c1.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-14(2,3)13(16)12(15)9-6-10(17-4)8-11(7-9)18-5;/h6-8,12-13,16H,15H2,1-5H3;1H/t12-,13-;/m1./s1
InChIKeyPVBBYIQRTYDLAX-OJERSXHUSA-N
XLogP2.53
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethoxyphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457152
(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol
CID 171160835
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237725
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160851
(1R,3R)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171237724
(1R,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4-dimethylpentan-1-ol
CID 171236808
2-[(1S,2R)-1-amino-2-hydroxy-3,3-dimethylbutyl]-3,5-dimethoxyphenol
CID 171268775
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265096
1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103312157
(1S)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171219207
(1R)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171199679
(1R,2S)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171160797

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride (CID 171160857) is (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride is COc1cc(OC)cc([C@@H](N)[C@@H](O)C(C)(C)C)c1.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
The InChIKey is PVBBYIQRTYDLAX-OJERSXHUSA-N. The full InChI is InChI=1S/C14H23NO3.ClH/c1-14(2,3)13(16)12(15)9-6-10(17-4)8-11(7-9)18-5;/h6-8,12-13,16H,15H2,1-5H3;1H/t12-,13-;/m1./s1.
What are the key properties of (1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride has a molecular weight of 289.80 g/mol, XLogP of 2.53, 4 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)-3,3-dimethylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171160857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).