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4489-53-6 molecular structure
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2-[4-(propan-2-yl)piperazin-1-yl]ethan-1-amine

ChemBase ID: 307311
Molecular Formular: C9H21N3
Molecular Mass: 171.28314
Monoisotopic Mass: 171.17354769
SMILES and InChIs

SMILES:
N1(CCN(CC1)CCN)C(C)C
Canonical SMILES:
NCCN1CCN(CC1)C(C)C
InChI:
InChI=1S/C9H21N3/c1-9(2)12-7-5-11(4-3-10)6-8-12/h9H,3-8,10H2,1-2H3
InChIKey:
AIGDWIXUUOVPGQ-UHFFFAOYSA-N

Cite this record

CBID:307311 http://www.chembase.cn/molecule-307311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(propan-2-yl)piperazin-1-yl]ethan-1-amine
IUPAC Traditional name
2-(4-isopropylpiperazin-1-yl)ethanamine
Synonyms
2-(4-isopropylpiperazin-1-yl)ethanamine
CAS Number
4489-53-6
MDL Number
MFCD06742593

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -6.0032525  LogD (pH = 7.4) -3.279806 
Log P 0.013688215  Molar Refractivity 53.1554 cm3
Polarizability 21.17821 Å3 Polar Surface Area 32.5 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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