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180675648 molecular structure
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4-(dibenzylamino)cyclohexan-1-one hydrochloride

ChemBase ID: 290117
Molecular Formular: C20H24ClNO
Molecular Mass: 329.86366
Monoisotopic Mass: 329.15464207
SMILES and InChIs

SMILES:
O=C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.Cl
Canonical SMILES:
O=C1CCC(CC1)N(Cc1ccccc1)Cc1ccccc1.Cl
InChI:
InChI=1S/C20H23NO.ClH/c22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;/h1-10,19H,11-16H2;1H
InChIKey:
TUTOCKYAXGAJTC-UHFFFAOYSA-N

Cite this record

CBID:290117 http://www.chembase.cn/molecule-290117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(dibenzylamino)cyclohexan-1-one hydrochloride
IUPAC Traditional name
4-(dibenzylamino)cyclohexan-1-one hydrochloride
Synonyms
4-(Dibenzylamino)cyclohexanone hydrochloride
PubChem SID
180675648
PubChem CID
66570716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227908 Please log in.
Data Source Data ID
PubChem 66570716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.714424  H Acceptors
H Donor LogD (pH = 5.5) 1.0112209 
LogD (pH = 7.4) 2.5552933  Log P 4.2591686 
Molar Refractivity 90.8689 cm3 Polarizability 35.581474 Å3
Polar Surface Area 20.31 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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