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31897-80-0 molecular structure
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methyl[1-(2-phenyladamantan-1-yl)propan-2-yl]amine hydrochloride

ChemBase ID: 293926
Molecular Formular: C20H30ClN
Molecular Mass: 319.9119
Monoisotopic Mass: 319.20667765
SMILES and InChIs

SMILES:
CC(NC)CC12C(c3ccccc3)C3CC(C1)CC(C3)C2.Cl
Canonical SMILES:
CNC(CC12CC3CC(C2c2ccccc2)CC(C1)C3)C.Cl
InChI:
InChI=1S/C20H29N.ClH/c1-14(21-2)11-20-12-15-8-16(13-20)10-18(9-15)19(20)17-6-4-3-5-7-17;/h3-7,14-16,18-19,21H,8-13H2,1-2H3;1H
InChIKey:
DREPSSCSPHCHTF-UHFFFAOYSA-N

Cite this record

CBID:293926 http://www.chembase.cn/molecule-293926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[1-(2-phenyladamantan-1-yl)propan-2-yl]amine hydrochloride
IUPAC Traditional name
methyl[1-(2-phenyladamantan-1-yl)propan-2-yl]amine hydrochloride
Synonyms
N-Methyl-1-(2-phenyladamantan-1-yl)propan-2-amine hydrochloride
CAS Number
31897-80-0
PubChem SID
180679457
PubChem CID
35973

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD50209 Please log in.
Data Source Data ID
PubChem 35973 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1228294  LogD (pH = 7.4) 1.4316916 
Log P 4.3590703  Molar Refractivity 88.6953 cm3
Polarizability 35.44682 Å3 Polar Surface Area 12.03 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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INTERNET

INTERNET

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