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

C21H19ClN4 — CID 145212338

IUPAC4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)c1ccc(-c2cc(Cl)ccc2CN)cc1)c1ccccc1
InChIInChI=1S/C21H19ClN4/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/h1-12H,13,23H2,(H3,24,25,26)
InChIKeyCTIHIDATWOTTHT-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.20
Rot. Bonds4

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

4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide (PubChem CID 145212338) has the molecular formula C21H19ClN4 and a molecular weight of 362.86 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide
PubChem CID145212338
Molecular FormulaC21H19ClN4
Molecular Weight362.86 g/mol
Exact Mass362.13
IUPAC Name4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide
SMILES[H]/N=C(/N=C(\N)c1ccc(-c2cc(Cl)ccc2CN)cc1)c1ccccc1
InChIInChI=1S/C21H19ClN4/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/h1-12H,13,23H2,(H3,24,25,26)
InChIKeyCTIHIDATWOTTHT-UHFFFAOYSA-N
XLogP4.20
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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;benzenecarboximidamide;toluene
CID 145212337
N-[amino(phenyl)methylidene]-4-(2-cyanophenyl)benzenecarboximidamide
CID 142469905
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
4-fluoro-N'-(4-fluorobenzenecarboximidoyl)benzenecarboximidamide
CID 130271294
N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
CID 142324241
N-[(Z)-1-amino-3-phenylprop-2-enylidene]-3-chlorobenzenecarboximidamide
CID 139455278
4-chloro-1-ethyl-2-phenylbenzene
CID 90346891
N'-(3,5-diphenylbenzenecarboximidoyl)-9,9'-spirobi[fluorene]-2-carboximidamide
CID 146551315
N'-(3,5-diphenylbenzenecarboximidoyl)carbamimidoyl chloride
CID 156530281
N-[anilino-(4-naphthalen-1-ylphenyl)methylidene]-4-naphthalen-1-ylbenzenecarboximidamide
CID 143316965
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
[2-[2-(aminomethyl)-4-chlorophenyl]phenyl]methanamine
CID 143648199

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide?
The IUPAC name of 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide (CID 145212338) is 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide.
What is the SMILES notation for 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide?
The canonical SMILES for 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide is [H]/N=C(/N=C(\N)c1ccc(-c2cc(Cl)ccc2CN)cc1)c1ccccc1.
What is the InChIKey of 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide?
The InChIKey is CTIHIDATWOTTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4/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/h1-12H,13,23H2,(H3,24,25,26).
What are the key properties of 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide?
4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide has a molecular weight of 362.86 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-5-chlorophenyl]-N'-(benzenecarboximidoyl)benzenecarboximidamide is sourced from PubChem (CID 145212338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).