1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine

C12H17Cl2N3 — CID 62378882

IUPAC1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1ccc(Cl)c(N/C(N)=N/CC(C)C)c1Cl
InChIInChI=1S/C12H17Cl2N3/c1-7(2)6-16-12(15)17-11-9(13)5-4-8(3)10(11)14/h4-5,7H,6H2,1-3H3,(H3,15,16,17)
InChIKeyKWKBXBMYEQXSKJ-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.68
Rot. Bonds3

About 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine

1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine (PubChem CID 62378882) has the molecular formula C12H17Cl2N3 and a molecular weight of 274.19 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine
PubChem CID62378882
Molecular FormulaC12H17Cl2N3
Molecular Weight274.19 g/mol
Exact Mass273.08
IUPAC Name1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1ccc(Cl)c(N/C(N)=N/CC(C)C)c1Cl
InChIInChI=1S/C12H17Cl2N3/c1-7(2)6-16-12(15)17-11-9(13)5-4-8(3)10(11)14/h4-5,7H,6H2,1-3H3,(H3,15,16,17)
InChIKeyKWKBXBMYEQXSKJ-UHFFFAOYSA-N
XLogP3.68
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.68
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

(3Z)-3-amino-N-(2,6-dichloro-3-methylphenyl)-3-hydroxyiminopropanamide
CID 43156022
1-(5-fluoro-2-methylphenyl)-2-(2-methylpropyl)guanidine
CID 62379802
1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
CID 63334509
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine
CID 107579098
2-(3-amino-2-methylpropyl)sulfanyl-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 66225430
N-(2,6-dichloro-3-methylphenyl)-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76924711
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
2-(butan-2-ylamino)-N-(2,6-dichloro-3-methylphenyl)acetamide
CID 60646972
2-amino-N-(2,6-dichloro-3-methylphenyl)-2-ethylbutanamide
CID 79809129
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
N-(2,6-dichloro-3-methylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919299

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine (CID 62378882) is 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine is Cc1ccc(Cl)c(N/C(N)=N/CC(C)C)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine?
The InChIKey is KWKBXBMYEQXSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3/c1-7(2)6-16-12(15)17-11-9(13)5-4-8(3)10(11)14/h4-5,7H,6H2,1-3H3,(H3,15,16,17).
What are the key properties of 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine?
1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine has a molecular weight of 274.19 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-methylphenyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 62378882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).