2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine

C13H27N3O — CID 111002189

IUPAC2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine
SMILESC/N=C(/NCCC1CCCO1)NC(C)C(C)C
InChIInChI=1S/C13H27N3O/c1-10(2)11(3)16-13(14-4)15-8-7-12-6-5-9-17-12/h10-12H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyCXZHDPLLQDSHOA-UHFFFAOYSA-N
MW241.38 g/mol
LogP1.76
Rot. Bonds5

About 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine

2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine (PubChem CID 111002189) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine
PubChem CID111002189
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine
SMILESC/N=C(/NCCC1CCCO1)NC(C)C(C)C
InChIInChI=1S/C13H27N3O/c1-10(2)11(3)16-13(14-4)15-8-7-12-6-5-9-17-12/h10-12H,5-9H2,1-4H3,(H2,14,15,16)
InChIKeyCXZHDPLLQDSHOA-UHFFFAOYSA-N
XLogP1.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 51.76
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

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111400751
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307
1-(2-ethylbutyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111890384
1-amino-2-(2-methylpropyl)-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 104885195
1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111160040
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111370280
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
4-hydroxy-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 79192350
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111719045
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111310823

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine (CID 111002189) is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine is C/N=C(/NCCC1CCCO1)NC(C)C(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is CXZHDPLLQDSHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-10(2)11(3)16-13(14-4)15-8-7-12-6-5-9-17-12/h10-12H,5-9H2,1-4H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine?
2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 241.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111002189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).