1,2-bis(3-chloro-4-methylphenyl)guanidine

C15H15Cl2N3 — CID 45277877

IUPAC1,2-bis(3-chloro-4-methylphenyl)guanidine
SMILESCc1ccc(/N=C(\N)Nc2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H15Cl2N3/c1-9-3-5-11(7-13(9)16)19-15(18)20-12-6-4-10(2)14(17)8-12/h3-8H,1-2H3,(H3,18,19,20)
InChIKeyWRNWRRHOPKBUMY-UHFFFAOYSA-N
MW308.21 g/mol
LogP4.67
Rot. Bonds2

About 1,2-bis(3-chloro-4-methylphenyl)guanidine

1,2-bis(3-chloro-4-methylphenyl)guanidine (PubChem CID 45277877) has the molecular formula C15H15Cl2N3 and a molecular weight of 308.21 g/mol. Its IUPAC name is 1,2-bis(3-chloro-4-methylphenyl)guanidine.

Molecular Properties

Compound Name1,2-bis(3-chloro-4-methylphenyl)guanidine
PubChem CID45277877
Molecular FormulaC15H15Cl2N3
Molecular Weight308.21 g/mol
Exact Mass307.06
IUPAC Name1,2-bis(3-chloro-4-methylphenyl)guanidine
SMILESCc1ccc(/N=C(\N)Nc2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C15H15Cl2N3/c1-9-3-5-11(7-13(9)16)19-15(18)20-12-6-4-10(2)14(17)8-12/h3-8H,1-2H3,(H3,18,19,20)
InChIKeyWRNWRRHOPKBUMY-UHFFFAOYSA-N
XLogP4.67
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 54.67
H-Bond Donors ≤ 52
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

N-(3-chloro-4-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43333029
1-(3-chloro-4-methylphenyl)-2,3-dimethylguanidine
CID 130971871
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414
2-amino-N-(3-chloro-4-methylphenyl)propanamide
CID 24694047
N-(3-chloro-4-methylphenyl)-4-methylbenzamide
CID 710602
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
2-aminoethyl N-(3-chloro-4-methylphenyl)carbamate
CID 79336918
N-(3-chloro-4-methylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110756427

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(3-chloro-4-methylphenyl)guanidine?
The IUPAC name of 1,2-bis(3-chloro-4-methylphenyl)guanidine (CID 45277877) is 1,2-bis(3-chloro-4-methylphenyl)guanidine.
What is the SMILES notation for 1,2-bis(3-chloro-4-methylphenyl)guanidine?
The canonical SMILES for 1,2-bis(3-chloro-4-methylphenyl)guanidine is Cc1ccc(/N=C(\N)Nc2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of 1,2-bis(3-chloro-4-methylphenyl)guanidine?
The InChIKey is WRNWRRHOPKBUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3/c1-9-3-5-11(7-13(9)16)19-15(18)20-12-6-4-10(2)14(17)8-12/h3-8H,1-2H3,(H3,18,19,20).
What are the key properties of 1,2-bis(3-chloro-4-methylphenyl)guanidine?
1,2-bis(3-chloro-4-methylphenyl)guanidine has a molecular weight of 308.21 g/mol, XLogP of 4.67, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(3-chloro-4-methylphenyl)guanidine is sourced from PubChem (CID 45277877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).