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

C16H25N3O — CID 111139027

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(C)cc1C)NCC1CCCO1
InChIInChI=1S/C16H25N3O/c1-12-6-7-14(13(2)9-12)10-18-16(17-3)19-11-15-5-4-8-20-15/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyXANWPMOJVCROEO-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.15
Rot. Bonds4

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

1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111139027) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111139027
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(C)cc1C)NCC1CCCO1
InChIInChI=1S/C16H25N3O/c1-12-6-7-14(13(2)9-12)10-18-16(17-3)19-11-15-5-4-8-20-15/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyXANWPMOJVCROEO-UHFFFAOYSA-N
XLogP2.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408019
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137981
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138447
2-methyl-1-(naphthalen-1-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138548
1-[(3-chlorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137403
2-methyl-1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138475
1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136912
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111580573
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
2-methyl-1-[(2-methylphenyl)methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111620244
1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110957079

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111139027) is 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCc1ccc(C)cc1C)NCC1CCCO1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is XANWPMOJVCROEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-6-7-14(13(2)9-12)10-18-16(17-3)19-11-15-5-4-8-20-15/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 275.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111139027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).