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52560-90-4 molecular structure
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tert-butyl(3-chloropropyl)amine

ChemBase ID: 75721
Molecular Formular: C7H16ClN
Molecular Mass: 149.66164
Monoisotopic Mass: 149.0971272
SMILES and InChIs

SMILES:
ClCCCNC(C)(C)C
Canonical SMILES:
ClCCCNC(C)(C)C
InChI:
InChI=1S/C7H16ClN/c1-7(2,3)9-6-4-5-8/h9H,4-6H2,1-3H3
InChIKey:
ADMPAKHJYCHVQD-UHFFFAOYSA-N

Cite this record

CBID:75721 http://www.chembase.cn/molecule-75721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl(3-chloropropyl)amine
IUPAC Traditional name
tert-butyl(3-chloropropyl)amine
Synonyms
tert-Butyl-3-chloropropylamine
CAS Number
52560-90-4
MDL Number
MFCD09864847
PubChem SID
162040639
PubChem CID
13052581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR11723 external link Add to cart Please log in.
Data Source Data ID
PubChem 13052581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) -1.6382282  LogD (pH = 7.4) -1.0125564 
Log P 1.5855308  Molar Refractivity 42.7077 cm3
Polarizability 16.962568 Å3 Polar Surface Area 12.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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