3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide

C12H25N3O — CID 116522034

IUPAC3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CC1CCC(C)(C)O1
InChIInChI=1S/C12H25N3O/c1-9(7-11(13)14)15(4)8-10-5-6-12(2,3)16-10/h9-10H,5-8H2,1-4H3,(H3,13,14)
InChIKeyZGIMLMYOHLADCS-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.59
Rot. Bonds5

About 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide

3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide (PubChem CID 116522034) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide
PubChem CID116522034
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CC1CCC(C)(C)O1
InChIInChI=1S/C12H25N3O/c1-9(7-11(13)14)15(4)8-10-5-6-12(2,3)16-10/h9-10H,5-8H2,1-4H3,(H3,13,14)
InChIKeyZGIMLMYOHLADCS-UHFFFAOYSA-N
XLogP1.59
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-N-methylpropane-1,2-diamine
CID 116524100
2-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]propan-1-ol
CID 116523454
3-[methyl(oxolan-2-ylmethyl)amino]butanimidamide
CID 61431844
3-[cyclopropylmethyl(methyl)amino]butanimidamide
CID 60984083
3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanenitrile
CID 116521807
3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]butanimidamide
CID 63683483
3-[methyl(oxan-3-ylmethyl)amino]butanimidamide
CID 63712398
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]butanimidamide
CID 66364711
1-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]propan-2-ol
CID 116523432
3-[3,3-dimethylbutyl(methyl)amino]butanimidamide
CID 63225019
3-[2-(diethylamino)ethyl-methylamino]butanimidamide
CID 107912511
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl-methylamino]butanimidamide
CID 104563650

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide (CID 116522034) is 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide is [H]/N=C(\N)CC(C)N(C)CC1CCC(C)(C)O1.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide?
The InChIKey is ZGIMLMYOHLADCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-9(7-11(13)14)15(4)8-10-5-6-12(2,3)16-10/h9-10H,5-8H2,1-4H3,(H3,13,14).
What are the key properties of 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide?
3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide has a molecular weight of 227.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]butanimidamide is sourced from PubChem (CID 116522034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).