3-[butyl(2-hydroxyethyl)amino]propanimidamide

C9H21N3O — CID 61445880

IUPAC3-[butyl(2-hydroxyethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCO)CCCC
InChIInChI=1S/C9H21N3O/c1-2-3-5-12(7-8-13)6-4-9(10)11/h13H,2-8H2,1H3,(H3,10,11)
InChIKeyHIYMSSXIFCQABQ-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.41
Rot. Bonds8

About 3-[butyl(2-hydroxyethyl)amino]propanimidamide

3-[butyl(2-hydroxyethyl)amino]propanimidamide (PubChem CID 61445880) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-[butyl(2-hydroxyethyl)amino]propanimidamide.

Molecular Properties

Compound Name3-[butyl(2-hydroxyethyl)amino]propanimidamide
PubChem CID61445880
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name3-[butyl(2-hydroxyethyl)amino]propanimidamide
SMILES[H]/N=C(\N)CCN(CCO)CCCC
InChIInChI=1S/C9H21N3O/c1-2-3-5-12(7-8-13)6-4-9(10)11/h13H,2-8H2,1H3,(H3,10,11)
InChIKeyHIYMSSXIFCQABQ-UHFFFAOYSA-N
XLogP0.41
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(2-hydroxyethyl)amino]propanimidamide?
The IUPAC name of 3-[butyl(2-hydroxyethyl)amino]propanimidamide (CID 61445880) is 3-[butyl(2-hydroxyethyl)amino]propanimidamide.
What is the SMILES notation for 3-[butyl(2-hydroxyethyl)amino]propanimidamide?
The canonical SMILES for 3-[butyl(2-hydroxyethyl)amino]propanimidamide is [H]/N=C(\N)CCN(CCO)CCCC.
What is the InChIKey of 3-[butyl(2-hydroxyethyl)amino]propanimidamide?
The InChIKey is HIYMSSXIFCQABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-2-3-5-12(7-8-13)6-4-9(10)11/h13H,2-8H2,1H3,(H3,10,11).
What are the key properties of 3-[butyl(2-hydroxyethyl)amino]propanimidamide?
3-[butyl(2-hydroxyethyl)amino]propanimidamide has a molecular weight of 187.29 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2-hydroxyethyl)amino]propanimidamide is sourced from PubChem (CID 61445880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).