3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide

C12H27N3O — CID 63224607

IUPAC3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CCOCCC(C)C
InChIInChI=1S/C12H27N3O/c1-10(2)5-7-16-8-6-15(4)11(3)9-12(13)14/h10-11H,5-9H2,1-4H3,(H3,13,14)
InChIKeyXIEBGARTTCPTFV-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.70
Rot. Bonds9

About 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide

3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide (PubChem CID 63224607) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide.

Molecular Properties

Compound Name3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide
PubChem CID63224607
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)CCOCCC(C)C
InChIInChI=1S/C12H27N3O/c1-10(2)5-7-16-8-6-15(4)11(3)9-12(13)14/h10-11H,5-9H2,1-4H3,(H3,13,14)
InChIKeyXIEBGARTTCPTFV-UHFFFAOYSA-N
XLogP1.70
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl-methylamino]butanimidamide
CID 104563650
3-[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanimidamide
CID 63224608
3-[2-(diethylamino)ethyl-methylamino]butanimidamide
CID 107912511
3-[3,3-dimethylbutyl(methyl)amino]butanimidamide
CID 63225019
4-(3-methylbutoxy)butanimidamide
CID 24706267
3-[methyl(2-propylsulfonylethyl)amino]butanimidamide
CID 106725449
3-[cyclopropylmethyl(methyl)amino]butanimidamide
CID 60984083
3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanethioamide
CID 61484284
2-[2-ethoxyethyl(methyl)amino]propanimidamide
CID 81055981
3-(diethylamino)butanimidamide
CID 60913341
3-[2-hydroxypropyl(methyl)amino]pentanimidamide
CID 62334468
3-methylbutanimidamide;hydrochloride
CID 18967932

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide?
The IUPAC name of 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide (CID 63224607) is 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide.
What is the SMILES notation for 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide?
The canonical SMILES for 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide is [H]/N=C(\N)CC(C)N(C)CCOCCC(C)C.
What is the InChIKey of 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide?
The InChIKey is XIEBGARTTCPTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-10(2)5-7-16-8-6-15(4)11(3)9-12(13)14/h10-11H,5-9H2,1-4H3,(H3,13,14).
What are the key properties of 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide?
3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide has a molecular weight of 229.37 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(3-methylbutoxy)ethyl]amino]butanimidamide is sourced from PubChem (CID 63224607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).