4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene

C42H43ClN6 — CID 145212337

IUPAC4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene
SMILESCc1ccccc1.Cc1ccccc1.[H]/N=C(/N=C(\N)c1ccc(-c2cc(Cl)ccc2CN)cc1)c1ccccc1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C21H19ClN4.C7H8N2.2C7H8/c22-18-11-10-17(13-23)19(12-18)14-6-8-16(9-7-14)21(25)26-20(24)15-4-2-1-3-5-15;8-7(9)6-4-2-1-3-5-6;2*1-7-5-3-2-4-6-7/h1-12H,13,23H2,(H3,24,25,26);1-5H,(H3,8,9);2*2-6H,1H3
InChIKeyGYNFVCUCXOYQKP-UHFFFAOYSA-N
MW667.30 g/mol
LogP9.16
Rot. Bonds5

About 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene

4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene (PubChem CID 145212337) has the molecular formula C42H43ClN6 and a molecular weight of 667.30 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene
PubChem CID145212337
Molecular FormulaC42H43ClN6
Molecular Weight667.30 g/mol
Exact Mass666.32
IUPAC Name4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene
SMILESCc1ccccc1.Cc1ccccc1.[H]/N=C(/N=C(\N)c1ccc(-c2cc(Cl)ccc2CN)cc1)c1ccccc1.[H]/N=C(\N)c1ccccc1
InChIInChI=1S/C21H19ClN4.C7H8N2.2C7H8/c22-18-11-10-17(13-23)19(12-18)14-6-8-16(9-7-14)21(25)26-20(24)15-4-2-1-3-5-15;8-7(9)6-4-2-1-3-5-6;2*1-7-5-3-2-4-6-7/h1-12H,13,23H2,(H3,24,25,26);1-5H,(H3,8,9);2*2-6H,1H3
InChIKeyGYNFVCUCXOYQKP-UHFFFAOYSA-N
XLogP9.16
TPSA138.12 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.30
LogP ≤ 59.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide
CID 145212338
benzenecarboximidamide;[2-(4,6-diphenylpyrimidin-2-yl)phenyl]methanamine;toluene
CID 145303404
benzenecarboximidamide;toluene
CID 158219006
N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
CID 142324241
N-[amino(phenyl)methylidene]-4-(2-cyanophenyl)benzenecarboximidamide
CID 142469905
3-[4-[(N-(2-aminophenyl)anilino)methyl]phenyl]-N'-(benzenecarboximidoyl)-6,7-dihydronaphthalene-2-carboximidamide;ethane;toluene
CID 145303388
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
ethane;4-phenylbenzenecarboximidamide
CID 91221015
4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine
CID 142481954
benzenecarboximidamide;(4-phenylphenyl)methanamine
CID 145327292
3-(4-chlorophenyl)benzenecarboximidamide
CID 6345111
benzenecarboximidamide;sulfane
CID 172701796

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene?
The IUPAC name of 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene (CID 145212337) is 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene.
What is the SMILES notation for 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene?
The canonical SMILES for 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene is Cc1ccccc1.Cc1ccccc1.[H]/N=C(/N=C(\N)c1ccc(-c2cc(Cl)ccc2CN)cc1)c1ccccc1.[H]/N=C(\N)c1ccccc1.
What is the InChIKey of 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene?
The InChIKey is GYNFVCUCXOYQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4.C7H8N2.2C7H8/c22-18-11-10-17(13-23)19(12-18)14-6-8-16(9-7-14)21(25)26-20(24)15-4-2-1-3-5-15;8-7(9)6-4-2-1-3-5-6;2*1-7-5-3-2-4-6-7/h1-12H,13,23H2,(H3,24,25,26);1-5H,(H3,8,9);2*2-6H,1H3.
What are the key properties of 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene?
4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene has a molecular weight of 667.30 g/mol, XLogP of 9.16, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide;benzenecarboximidamide;toluene is sourced from PubChem (CID 145212337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).