3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C14H29N3O — CID 109381476

IUPAC3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCC(C)(C)C)N(C)CC1CCOC1
InChIInChI=1S/C14H29N3O/c1-14(2,3)7-8-16-13(15-4)17(5)10-12-6-9-18-11-12/h12H,6-11H2,1-5H3,(H,15,16)
InChIKeyHUMDZKSVNDQGDS-UHFFFAOYSA-N
MW255.41 g/mol
LogP1.97
Rot. Bonds4

About 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381476) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381476
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(\NCCC(C)(C)C)N(C)CC1CCOC1
InChIInChI=1S/C14H29N3O/c1-14(2,3)7-8-16-13(15-4)17(5)10-12-6-9-18-11-12/h12H,6-11H2,1-5H3,(H,15,16)
InChIKeyHUMDZKSVNDQGDS-UHFFFAOYSA-N
XLogP1.97
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-Methyl-3-(tetrahydro-3-furylmethyl)guanidine
CID 16760148
N-methyl-N'-[(oxolan-3-yl)methyl]guanidine hydrochloride
CID 139034323
3-Ethyl-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381970
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109382509
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109382510
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383398
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109383619
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109383620
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109383729
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-(5,5,5-trifluoropentyl)guanidine
CID 109383730
3-Ethyl-2-(3-fluoropropyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384070
3-(3-Fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384465

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381476) is 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(\NCCC(C)(C)C)N(C)CC1CCOC1.
What is the InChIKey of 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is HUMDZKSVNDQGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-14(2,3)7-8-16-13(15-4)17(5)10-12-6-9-18-11-12/h12H,6-11H2,1-5H3,(H,15,16).
What are the key properties of 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 255.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).