3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide

C15H16ClN5 — CID 173495295

IUPAC3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide
SMILESC/N=N/N=C(N)c1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H16ClN5/c1-18-21-20-15(17)12-3-2-4-14(9-12)19-10-11-5-7-13(16)8-6-11/h2-9,19H,10H2,1H3,(H2,17,18,20)
InChIKeyPAUMDIOGWLIQDO-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.65
Rot. Bonds5

About 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide

3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide (PubChem CID 173495295) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide
PubChem CID173495295
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide
SMILESC/N=N/N=C(N)c1cccc(NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H16ClN5/c1-18-21-20-15(17)12-3-2-4-14(9-12)19-10-11-5-7-13(16)8-6-11/h2-9,19H,10H2,1H3,(H2,17,18,20)
InChIKeyPAUMDIOGWLIQDO-UHFFFAOYSA-N
XLogP3.65
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-methylaniline
CID 15533172
N'-diazenyl-3-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 173497556
N-(3-acetylphenyl)-4-[(4-chlorophenyl)methylamino]pyridine-2-carboxamide
CID 109211919
3-[(4-iodophenyl)methylamino]benzamide
CID 107811157
3-[(4-fluorophenyl)methylamino]benzamide
CID 28650463
4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026847
3-[(4-chlorophenyl)methylamino]benzenesulfonic acid
CID 12852935
3-[(4-hydroxyphenyl)methylamino]-N'-pentan-2-ylbenzenecarboximidamide;toluene
CID 142223557
N-(3-acetylphenyl)-5-[(4-chlorophenyl)methylamino]pyridine-2-carboxamide
CID 109190131
N-[(4-chlorophenyl)methyl]-3-(diethylaminomethyl)aniline
CID 43435845
3-[(4-ethoxyphenyl)methylamino]benzamide
CID 28650475
4-[(3-methylanilino)methyl]benzamide
CID 28564307

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide (CID 173495295) is 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide is C/N=N/N=C(N)c1cccc(NCc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide?
The InChIKey is PAUMDIOGWLIQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-18-21-20-15(17)12-3-2-4-14(9-12)19-10-11-5-7-13(16)8-6-11/h2-9,19H,10H2,1H3,(H2,17,18,20).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide?
3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide has a molecular weight of 301.78 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-N'-(methyldiazenyl)benzenecarboximidamide is sourced from PubChem (CID 173495295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).