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162214368 molecular structure
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1-amino-3-(4-methylpiperazin-1-yl)propan-2-ol

ChemBase ID: 120015
Molecular Formular: C8H19N3O
Molecular Mass: 173.25596
Monoisotopic Mass: 173.15281224
SMILES and InChIs

SMILES:
N1(CC(O)CN)CCN(CC1)C
Canonical SMILES:
NCC(CN1CCN(CC1)C)O
InChI:
InChI=1S/C8H19N3O/c1-10-2-4-11(5-3-10)7-8(12)6-9/h8,12H,2-7,9H2,1H3
InChIKey:
WOXWEGSDODHEHK-UHFFFAOYSA-N

Cite this record

CBID:120015 http://www.chembase.cn/molecule-120015.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-3-(4-methylpiperazin-1-yl)propan-2-ol
IUPAC Traditional name
1-amino-3-(4-methylpiperazin-1-yl)propan-2-ol
Synonyms
1-amino-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem SID
162214368
PubChem CID
16789303

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 16789303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.533107  H Acceptors
H Donor LogD (pH = 5.5) -6.803397 
LogD (pH = 7.4) -4.1600647  Log P -1.3900297 
Molar Refractivity 49.9505 cm3 Polarizability 19.934505 Å3
Polar Surface Area 52.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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