3-methyl-4-propoxybutanimidamide

C8H18N2O — CID 158121908

IUPAC3-methyl-4-propoxybutanimidamide
SMILES[H]/N=C(\N)CC(C)COCCC
InChIInChI=1S/C8H18N2O/c1-3-4-11-6-7(2)5-8(9)10/h7H,3-6H2,1-2H3,(H3,9,10)
InChIKeyWQBQBDUCIRVAAH-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.38
Rot. Bonds6

About 3-methyl-4-propoxybutanimidamide

3-methyl-4-propoxybutanimidamide (PubChem CID 158121908) has the molecular formula C8H18N2O and a molecular weight of 158.25 g/mol. Its IUPAC name is 3-methyl-4-propoxybutanimidamide.

Molecular Properties

Compound Name3-methyl-4-propoxybutanimidamide
PubChem CID158121908
Molecular FormulaC8H18N2O
Molecular Weight158.25 g/mol
Exact Mass158.14
IUPAC Name3-methyl-4-propoxybutanimidamide
SMILES[H]/N=C(\N)CC(C)COCCC
InChIInChI=1S/C8H18N2O/c1-3-4-11-6-7(2)5-8(9)10/h7H,3-6H2,1-2H3,(H3,9,10)
InChIKeyWQBQBDUCIRVAAH-UHFFFAOYSA-N
XLogP1.38
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butoxyethoxy)butanimidamide
CID 114995138
3-methylbutanimidamide;hydrochloride
CID 18967932
6-(3-methyl-4-propoxybutanimidoyl)-5-phenyl-1,2,4-triazin-3-amine
CID 174677446
4-propoxypentanimidamide
CID 158121909
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl-methylamino]butanimidamide
CID 104563650
3-(2-ethoxyethoxy)pentanimidamide
CID 43368509
3-(diethylamino)butanimidamide
CID 60913341
5-methyloctanimidamide
CID 54213893
3-(4-propoxyphenoxy)pentanimidamide
CID 43368840
3-aminopentanimidamide
CID 79498775
3-[ethyl(propyl)amino]butanimidamide
CID 60913163
3-hydroxy-4-propoxybutanamide
CID 169324241

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-propoxybutanimidamide?
The IUPAC name of 3-methyl-4-propoxybutanimidamide (CID 158121908) is 3-methyl-4-propoxybutanimidamide.
What is the SMILES notation for 3-methyl-4-propoxybutanimidamide?
The canonical SMILES for 3-methyl-4-propoxybutanimidamide is [H]/N=C(\N)CC(C)COCCC.
What is the InChIKey of 3-methyl-4-propoxybutanimidamide?
The InChIKey is WQBQBDUCIRVAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-3-4-11-6-7(2)5-8(9)10/h7H,3-6H2,1-2H3,(H3,9,10).
What are the key properties of 3-methyl-4-propoxybutanimidamide?
3-methyl-4-propoxybutanimidamide has a molecular weight of 158.25 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-propoxybutanimidamide is sourced from PubChem (CID 158121908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).