1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine

C16H25N3 — CID 111970363

IUPAC1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(C(C)C)CC2)c1
InChIInChI=1S/C16H25N3/c1-11(2)16(5-6-16)10-18-15(17)19-14-8-12(3)7-13(4)9-14/h7-9,11H,5-6,10H2,1-4H3,(H3,17,18,19)
InChIKeyXDGBJJNATOGFIU-UHFFFAOYSA-N
MW259.40 g/mol
LogP3.47
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine

1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine (PubChem CID 111970363) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
PubChem CID111970363
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CC2(C(C)C)CC2)c1
InChIInChI=1S/C16H25N3/c1-11(2)16(5-6-16)10-18-15(17)19-14-8-12(3)7-13(4)9-14/h7-9,11H,5-6,10H2,1-4H3,(H3,17,18,19)
InChIKeyXDGBJJNATOGFIU-UHFFFAOYSA-N
XLogP3.47
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.47
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-phenyl-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970168
1-(3,5-dimethylphenyl)-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine
CID 111601001
1-(3,5-dimethylphenyl)-2-[(1-methylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 120605900
2-[(1-cyanocyclobutyl)methyl]-1-(3,5-dimethylphenyl)guanidine
CID 122099503
1-(3,5-dimethylphenyl)-2-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 111969315
1-(3,5-dimethylphenyl)-2-[(1-methylsulfonylcyclopentyl)methyl]guanidine;hydroiodide
CID 120973782
1-(3,5-dimethylphenyl)-2-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111815970
1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
1-(3,5-dimethylphenyl)-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111751822
1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
CID 111026274
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
2-[(1-propan-2-ylcyclopropyl)methyl]-1-propylguanidine
CID 103742062

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine (CID 111970363) is 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine is Cc1cc(C)cc(N/C(N)=N/CC2(C(C)C)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine?
The InChIKey is XDGBJJNATOGFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-11(2)16(5-6-16)10-18-15(17)19-14-8-12(3)7-13(4)9-14/h7-9,11H,5-6,10H2,1-4H3,(H3,17,18,19).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine?
1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine has a molecular weight of 259.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111970363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).