N-[1-(4-Cyclopentylphenyl)ethyl]-N-methylprop-2-en-1-amine--hydrogen chloride (1/1)

CAS Number: 80649-48-5
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CC(c1ccc(C2CCCC2)cc1)N(C)CC=C.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C17H25N
Molecular Weight
243.392
Drug-likeness
0.1417
CAS
80649-48-5
InChI key
OQPAXFFWCYZOAF-UQKRIMTDSA-N
SMILES
CC(c1ccc(C2CCCC2)cc1)N(C)CC=C.Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 80649-48-5
Molecule Name N-[1-(4-Cyclopentylphenyl)ethyl]-N-methylprop-2-en-1-amine--hydrogen chloride (1/1)
Molecular Formula HCl.C17H25N
SMILES CC(c1ccc(C2CCCC2)cc1)N(C)CC=C.Cl
InChI InChI=1S/C17H25N.ClH/c1-4-13-18(3)14(2)15-9-11-17(12-10-15)16-7-5-6-8-16;/h4,9-12,14,16H,1,5-8,13H2,2-3H3;1H/t14-;/m0./s1
InChI Key OQPAXFFWCYZOAF-UQKRIMTDSA-N
CanonicalSyTyLFy bf796922e1e4c378
TotalMolweight 279.853
Molecular Weight 243.392
MonoisotopicMass 243.198699
CLogP 4.0392
CLogS -3.207
H Acceptors 1
TotalSurfaceArea 212.92
Relative PSA 0.016673
PolarSurfaceArea 3.24
Drug-likeness 0.1417
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.66667
Molecula Flexibility 0.57802
Molecular Complexity 0.62239
Fragments 2
Non HAtoms 18
NonCHAtoms 1
Electronegative Atoms 1
StereoCenters 1
Rotatable Bond 5
Rings Closures 2
Small Rings 2
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 10
Symmetricatoms 4
Amines 1
AlkylAmines 1
BasicNitrogens 1
StereoCon racemate

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