3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride

C21H22Cl3IN4 — CID 67620275

IUPAC3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride
SMILESCC(C)(NCc1cccc(C#N)c1)C(N)(I)c1ccnc2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C21H20ClIN4.2ClH/c1-20(2,27-13-15-5-3-4-14(10-15)12-24)21(23,25)18-8-9-26-19-11-16(22)6-7-17(18)19;;/h3-11,27H,13,25H2,1-2H3;2*1H
InChIKeyGQSLBCYLVIHQOH-UHFFFAOYSA-N
MW563.70 g/mol
LogP5.72
Rot. Bonds5

About 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride

3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride (PubChem CID 67620275) has the molecular formula C21H22Cl3IN4 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride
PubChem CID67620275
Molecular FormulaC21H22Cl3IN4
Molecular Weight563.70 g/mol
Exact Mass562.00
IUPAC Name3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride
SMILESCC(C)(NCc1cccc(C#N)c1)C(N)(I)c1ccnc2cc(Cl)ccc12.Cl.Cl
InChIInChI=1S/C21H20ClIN4.2ClH/c1-20(2,27-13-15-5-3-4-14(10-15)12-24)21(23,25)18-8-9-26-19-11-16(22)6-7-17(18)19;;/h3-11,27H,13,25H2,1-2H3;2*1H
InChIKeyGQSLBCYLVIHQOH-UHFFFAOYSA-N
XLogP5.72
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride?
The IUPAC name of 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride (CID 67620275) is 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride is CC(C)(NCc1cccc(C#N)c1)C(N)(I)c1ccnc2cc(Cl)ccc12.Cl.Cl.
What is the InChIKey of 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride?
The InChIKey is GQSLBCYLVIHQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClIN4.2ClH/c1-20(2,27-13-15-5-3-4-14(10-15)12-24)21(23,25)18-8-9-26-19-11-16(22)6-7-17(18)19;;/h3-11,27H,13,25H2,1-2H3;2*1H.
What are the key properties of 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride?
3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride has a molecular weight of 563.70 g/mol, XLogP of 5.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-amino-1-(7-chloroquinolin-4-yl)-1-iodo-2-methylpropan-2-yl]amino]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 67620275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).