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35000-22-7 molecular structure
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(prop-2-en-1-yl)(propan-2-yl)amine

ChemBase ID: 255695
Molecular Formular: C6H13N
Molecular Mass: 99.17412
Monoisotopic Mass: 99.10479942
SMILES and InChIs

SMILES:
C(=C)CNC(C)C
Canonical SMILES:
C=CCNC(C)C
InChI:
InChI=1S/C6H13N/c1-4-5-7-6(2)3/h4,6-7H,1,5H2,2-3H3
InChIKey:
OWUBKHTYXCOYMM-UHFFFAOYSA-N

Cite this record

CBID:255695 http://www.chembase.cn/molecule-255695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(prop-2-en-1-yl)(propan-2-yl)amine
IUPAC Traditional name
isopropyl(prop-2-en-1-yl)amine
Synonyms
N-allyl-N-isopropylamine
N-isopropyl-2-propen-1-amine
CAS Number
35000-22-7
MDL Number
MFCD09971236
PubChem SID
164311605
PubChem CID
520711

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 520711 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9033456  LogD (pH = 7.4) -1.1474196 
Log P 1.3117543  Molar Refractivity 33.0235 cm3
Polarizability 13.112529 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.094 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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