(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride

C15H26ClNO4 — CID 171162228

IUPAC(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
SMILESCOc1cc(OC)c([C@H](N)[C@H](O)C(C)(C)C)cc1OC.Cl
InChIInChI=1S/C15H25NO4.ClH/c1-15(2,3)14(17)13(16)9-7-11(19-5)12(20-6)8-10(9)18-4;/h7-8,13-14,17H,16H2,1-6H3;1H/t13-,14-;/m0./s1
InChIKeyDMLDSCMWVTUCOR-IODNYQNNSA-N
MW319.83 g/mol
LogP2.54
Rot. Bonds5

About (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride

(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride (PubChem CID 171162228) has the molecular formula C15H26ClNO4 and a molecular weight of 319.83 g/mol. Its IUPAC name is (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
PubChem CID171162228
Molecular FormulaC15H26ClNO4
Molecular Weight319.83 g/mol
Exact Mass319.16
IUPAC Name(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
SMILESCOc1cc(OC)c([C@H](N)[C@H](O)C(C)(C)C)cc1OC.Cl
InChIInChI=1S/C15H25NO4.ClH/c1-15(2,3)14(17)13(16)9-7-11(19-5)12(20-6)8-10(9)18-4;/h7-8,13-14,17H,16H2,1-6H3;1H/t13-,14-;/m0./s1
InChIKeyDMLDSCMWVTUCOR-IODNYQNNSA-N
XLogP2.54
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride
CID 171160797
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262534
(1S,2R)-1-amino-1-(2,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162385
(1S,2R)-1-amino-1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171271304
(1S,2R)-1-amino-1-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 171162425
(1R)-2,2-difluoro-1-(2,4,5-trimethoxyphenyl)ethanamine;hydrochloride
CID 171239375
(1R)-2,2-dimethyl-1-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 171246095
(1R,3S)-3-amino-4,4-dimethyl-1-(2,4,5-trimethoxyphenyl)pentan-1-ol
CID 171236802
(1R,2S)-1-amino-3,3-dimethyl-1-(3,4,5-trimethoxyphenyl)butan-2-ol
CID 171160835
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171261410
(1R,2S)-1-amino-1-(4-methoxy-3-methylphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171265096
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171160857

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride (CID 171162228) is (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride is COc1cc(OC)c([C@H](N)[C@H](O)C(C)(C)C)cc1OC.Cl.
What is the InChIKey of (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride?
The InChIKey is DMLDSCMWVTUCOR-IODNYQNNSA-N. The full InChI is InChI=1S/C15H25NO4.ClH/c1-15(2,3)14(17)13(16)9-7-11(19-5)12(20-6)8-10(9)18-4;/h7-8,13-14,17H,16H2,1-6H3;1H/t13-,14-;/m0./s1.
What are the key properties of (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride?
(1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride has a molecular weight of 319.83 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-3,3-dimethyl-1-(2,4,5-trimethoxyphenyl)butan-2-ol;hydrochloride is sourced from PubChem (CID 171162228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).