4-(Aminomethyl)aniline--hydrogen chloride (1/1)

CAS Number: 10003-73-3
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NCc(cc1)ccc1N.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C7H10N2
Molecular Weight
122.17
Drug-likeness
-2.0712
CAS
10003-73-3
InChI key
XKLXSHQEFPJNEL-UHFFFAOYSA-N
SMILES
NCc(cc1)ccc1N.Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 10003-73-3
Molecule Name 4-(Aminomethyl)aniline--hydrogen chloride (1/1)
Molecular Formula HCl.C7H10N2
SMILES NCc(cc1)ccc1N.Cl
InChI InChI=1S/C7H10N2.ClH/c8-5-6-1-3-7(9)4-2-6;/h1-4H,5,8-9H2;1H
InChI Key XKLXSHQEFPJNEL-UHFFFAOYSA-N
CanonicalSyTyLFy 22a64fc8ee7fc76d
TotalMolweight 158.631
Molecular Weight 122.17
MonoisotopicMass 122.084398
CLogP -0.0128
CLogS -1.652
H Acceptors 2
H Donors 2
TotalSurfaceArea 104.06
Relative PSA 0.29348
PolarSurfaceArea 52.04
Drug-likeness -2.0712
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.77778
Molecula Flexibility 0.38276
Molecular Complexity 0.65976
Fragments 2
Non HAtoms 9
NonCHAtoms 2
Electronegative Atoms 2
Rotatable Bond 1
Rings Closures 1
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 2
Symmetricatoms 2
Amines 2
AlkylAmines 1
Aromatic Amines 1
BasicNitrogens 1

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