1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine

C15H23N3 — CID 111824757

IUPAC1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(C)CCC2)cc1C
InChIInChI=1S/C15H23N3/c1-11-5-6-13(9-12(11)2)18-14(16)17-10-15(3)7-4-8-15/h5-6,9H,4,7-8,10H2,1-3H3,(H3,16,17,18)
InChIKeyMBRRIBTWVARGAT-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.22
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine

1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine (PubChem CID 111824757) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
PubChem CID111824757
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(C)CCC2)cc1C
InChIInChI=1S/C15H23N3/c1-11-5-6-13(9-12(11)2)18-14(16)17-10-15(3)7-4-8-15/h5-6,9H,4,7-8,10H2,1-3H3,(H3,16,17,18)
InChIKeyMBRRIBTWVARGAT-UHFFFAOYSA-N
XLogP3.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.22
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

1-(3,4-dimethylphenyl)-2-[[1-(methylsulfonylmethyl)cyclobutyl]methyl]guanidine
CID 122099393
2-[(1-methylcyclobutyl)methyl]-1-phenylguanidine;hydroiodide
CID 111824737
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine
CID 111807732
1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111067617
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111097266
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
1-(3,4-dimethylphenyl)-2-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]guanidine
CID 120603022
2-(2-cyclopropylethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111814605
1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
CID 122098951
2-[(4-methyloxan-4-yl)methyl]-1-phenylguanidine
CID 113252878

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine (CID 111824757) is 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine is Cc1ccc(N/C(N)=N/CC2(C)CCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine?
The InChIKey is MBRRIBTWVARGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-11-5-6-13(9-12(11)2)18-14(16)17-10-15(3)7-4-8-15/h5-6,9H,4,7-8,10H2,1-3H3,(H3,16,17,18).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine has a molecular weight of 245.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(1-methylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 111824757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).