3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide

C13H29N3O — CID 54988172

IUPAC3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)CCOCCC(C)C
InChIInChI=1S/C13H29N3O/c1-5-16(10-12(4)13(14)15)7-9-17-8-6-11(2)3/h11-12H,5-10H2,1-4H3,(H3,14,15)
InChIKeyKFTJKAITPHKUJH-UHFFFAOYSA-N
MW243.39 g/mol
LogP1.94
Rot. Bonds10

About 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide

3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide (PubChem CID 54988172) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide
PubChem CID54988172
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CC)CCOCCC(C)C
InChIInChI=1S/C13H29N3O/c1-5-16(10-12(4)13(14)15)7-9-17-8-6-11(2)3/h11-12H,5-10H2,1-4H3,(H3,14,15)
InChIKeyKFTJKAITPHKUJH-UHFFFAOYSA-N
XLogP1.94
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide?
The IUPAC name of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide (CID 54988172) is 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide.
What is the SMILES notation for 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide?
The canonical SMILES for 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN(CC)CCOCCC(C)C.
What is the InChIKey of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide?
The InChIKey is KFTJKAITPHKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-5-16(10-12(4)13(14)15)7-9-17-8-6-11(2)3/h11-12H,5-10H2,1-4H3,(H3,14,15).
What are the key properties of 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide?
3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide has a molecular weight of 243.39 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(3-methylbutoxy)ethyl]amino]-2-methylpropanimidamide is sourced from PubChem (CID 54988172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).