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175774-12-6 molecular structure
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(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol hydrochloride

ChemBase ID: 290042
Molecular Formular: C15H26ClNO2
Molecular Mass: 287.82544
Monoisotopic Mass: 287.16520676
SMILES and InChIs

SMILES:
CC[C@](O)(c1cccc(OC)c1)[C@H](C)CN(C)C.Cl
Canonical SMILES:
CC[C@](c1cccc(c1)OC)([C@@H](CN(C)C)C)O.Cl
InChI:
InChI=1S/C15H25NO2.ClH/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;/h7-10,12,17H,6,11H2,1-5H3;1H/t12-,15-;/m1./s1
InChIKey:
JWPQTVRDQHIIHD-XRZFDKQNSA-N

Cite this record

CBID:290042 http://www.chembase.cn/molecule-290042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol hydrochloride
IUPAC Traditional name
(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol hydrochloride
Synonyms
(2R,3R)-1-(Dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol hydrochloride
CAS Number
175774-12-6
PubChem SID
180675573
PubChem CID
11961309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227407 Please log in.
Data Source Data ID
PubChem 11961309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.813008  H Acceptors
H Donor LogD (pH = 5.5) -0.8192792 
LogD (pH = 7.4) 0.67123985  Log P 2.4690187 
Molar Refractivity 75.4704 cm3 Polarizability 29.72839 Å3
Polar Surface Area 32.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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