Benzenemethanaminium, N,N-dimethyl-N-(phenylmethyl)-, chloride (1:1)

CAS Number: 100-94-7
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C[N+](C)(Cc1ccccc1)Cc1ccccc1.[Cl-]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
Cl.C16H20N
Molecular Weight
226.342
Drug-likeness
-1.9788
CAS
100-94-7
InChI key
LCXAARCEIWRIMU-UHFFFAOYSA-M
SMILES
C[N+](C)(Cc1ccccc1)Cc1ccccc1.[Cl-]
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100-94-7
Molecule Name Benzenemethanaminium, N,N-dimethyl-N-(phenylmethyl)-, chloride (1:1)
Molecular Formula Cl.C16H20N
SMILES C[N+](C)(Cc1ccccc1)Cc1ccccc1.[Cl-]
InChI InChI=1S/C16H20N.ClH/c1-17(2,13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16;/h3-12H,13-14H2,1-2H3;1H/q+1;/p-1
InChI Key LCXAARCEIWRIMU-UHFFFAOYSA-M
CanonicalSyTyLFy d083c32d56bb3f7b
TotalMolweight 261.795
Molecular Weight 226.342
MonoisotopicMass 226.159574
CLogP -0.2372
CLogS -2.188
H Acceptors 1
TotalSurfaceArea 190.94
Relative PSA -0.039908
Drug-likeness -1.9788
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Nasty Functions quart. ammonium
Shape Index 0.64706
Molecula Flexibility 0.52098
Molecular Complexity 0.47603
Fragments 2
Non HAtoms 17
NonCHAtoms 1
Electronegative Atoms 1
Rotatable Bond 4
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 5
Symmetricatoms 10
Amines 1
AlkylAmines 1

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