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51018-28-1 molecular structure
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2-(dimethylamino)-1-phenylpropan-1-ol

ChemBase ID: 104337
Molecular Formular: C11H17NO
Molecular Mass: 179.25878
Monoisotopic Mass: 179.13101417
SMILES and InChIs

SMILES:
CC(C(O)c1ccccc1)N(C)C
Canonical SMILES:
OC(C(N(C)C)C)c1ccccc1
InChI:
InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3
InChIKey:
FMCGSUUBYTWNDP-UHFFFAOYSA-N

Cite this record

CBID:104337 http://www.chembase.cn/molecule-104337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethylamino)-1-phenylpropan-1-ol
IUPAC Traditional name
N-methylephedrine
Synonyms
(1S,2S)-(+)-N-METHYL-ψ-EPHEDRINE
(1S,2R)-(+)-N-METHYLEPHEDRINE
CAS Number
51018-28-1
42151-56-4
PubChem SID
162091448
PubChem CID
4374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4374 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.882206  H Acceptors
H Donor LogD (pH = 5.5) -1.4248142 
LogD (pH = 7.4) 0.22741346  Log P 1.7008827 
Molar Refractivity 54.982 cm3 Polarizability 21.698908 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155538 external link
([+]-N-Methylpseudoephedrine; [1S,2S]-2-Dimethylamino-1-phenylpropanol)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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