N'-(3,4-Dihydro-1-isoquinolyl)-N,N-diethylethylenediamine dihydrochloride

CAS Number: 26406-62-2
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CCN(CC)CCNC1=NCCc2c1cccc2.Cl.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
HCl.HCl.C15H23N3
Molecular Weight
245.369
Drug-likeness
6.9518
CAS
26406-62-2
InChI key
JUQFJBBPPOFHIP-UHFFFAOYSA-N
SMILES
CCN(CC)CCNC1=NCCc2c1cccc2.Cl.Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 26406-62-2
Molecule Name N'-(3,4-Dihydro-1-isoquinolyl)-N,N-diethylethylenediamine dihydrochloride
Molecular Formula HCl.HCl.C15H23N3
SMILES CCN(CC)CCNC1=NCCc2c1cccc2.Cl.Cl
InChI InChI=1S/C15H23N3.2ClH/c1-3-18(4-2)12-11-17-15-14-8-6-5-7-13(14)9-10-16-15;;/h5-8H,3-4,9-12H2,1-2H3,(H,16,17);2*1H
InChI Key JUQFJBBPPOFHIP-UHFFFAOYSA-N
CanonicalSyTyLFy 3e2033e12d563621
TotalMolweight 318.291
Molecular Weight 245.369
MonoisotopicMass 245.189197
CLogP 1.6683
CLogS -2.049
H Acceptors 3
H Donors 1
TotalSurfaceArea 211.57
Relative PSA 0.12535
PolarSurfaceArea 27.63
Drug-likeness 6.9518
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.61111
Molecula Flexibility 0.55432
Molecular Complexity 0.6909
Fragments 3
Non HAtoms 18
NonCHAtoms 3
Electronegative Atoms 3
Rotatable Bond 5
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 9
Symmetricatoms 2
Amines 1
AlkylAmines 1
BasicNitrogens 2

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