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59039-61-1 molecular structure
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1-(propan-2-yl)-1,4-diazepane

ChemBase ID: 268780
Molecular Formular: C8H18N2
Molecular Mass: 142.24192
Monoisotopic Mass: 142.14699859
SMILES and InChIs

SMILES:
N1(C(C)C)CCCNCC1
Canonical SMILES:
CC(N1CCNCCC1)C
InChI:
InChI=1S/C8H18N2/c1-8(2)10-6-3-4-9-5-7-10/h8-9H,3-7H2,1-2H3
InChIKey:
XEGFJPJTBTYPNB-UHFFFAOYSA-N

Cite this record

CBID:268780 http://www.chembase.cn/molecule-268780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-1,4-diazepane
IUPAC Traditional name
1-isopropyl-1,4-diazepane
Synonyms
1-isopropyl-1,4-diazepane
1-(propan-2-yl)-1,4-diazepane
CAS Number
59039-61-1
MDL Number
MFCD08437494
PubChem SID
164324690
PubChem CID
12236513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12236513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.6816418  LogD (pH = 7.4) -2.5637681 
Log P 0.48758382  Molar Refractivity 44.7763 cm3
Polarizability 17.811394 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.759 expand Show data source
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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