2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine

C9H12ClN5 — CID 2725584

IUPAC2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCc1cc(Cl)ccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C9H12ClN5/c1-5-4-6(10)2-3-7(5)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)
InChIKeyCANIXRWFFXPTIO-UHFFFAOYSA-N
MW225.68 g/mol
LogP0.87
Rot. Bonds1

About 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine

2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 2725584) has the molecular formula C9H12ClN5 and a molecular weight of 225.68 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine
PubChem CID2725584
Molecular FormulaC9H12ClN5
Molecular Weight225.68 g/mol
Exact Mass225.08
IUPAC Name2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine
SMILESCc1cc(Cl)ccc1/N=C(\N)N=C(N)N
InChIInChI=1S/C9H12ClN5/c1-5-4-6(10)2-3-7(5)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15)
InChIKeyCANIXRWFFXPTIO-UHFFFAOYSA-N
XLogP0.87
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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-Chloro-2-toluidine
CID 7251
p-Chloro-o-toluidine hydrochloride
CID 18487
o-Tolylbiguanide
CID 7155
Chlordimeform
CID 22544
(4-Chlorophenyl)biguanide
CID 19933
Chlordimeform hydrochloride
CID 12336279
N-(4-Chlorophenyl)guanidine
CID 2757788
Benzenecarboximidamide, N-(4-chlorophenyl)-
CID 2304945
Biguanide, 1-(p-chlorophenyl)-, monohydrochloride
CID 458746
Imidodicarbonimidic diamide, N-(2-methylphenyl)-, monohydrochloride
CID 2730223
4-Chloro-2,6-dimethylaniline
CID 5073362
4-{[{[Amino(imino)methyl]amino}(imino)methyl]amino}-2-chloro-1-methylbenzene
CID 2730269

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine (CID 2725584) is 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine is Cc1cc(Cl)ccc1/N=C(\N)N=C(N)N.
What is the InChIKey of 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is CANIXRWFFXPTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5/c1-5-4-6(10)2-3-7(5)14-9(13)15-8(11)12/h2-4H,1H3,(H6,11,12,13,14,15).
What are the key properties of 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine?
2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 225.68 g/mol, XLogP of 0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 2725584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).