3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide

C9H21N3O — CID 61425042

IUPAC3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CCC)CCO
InChIInChI=1S/C9H21N3O/c1-3-4-12(5-6-13)7-8(2)9(10)11/h8,13H,3-7H2,1-2H3,(H3,10,11)
InChIKeyXBRYJBQYUKQFHX-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.26
Rot. Bonds7

About 3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide

3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide (PubChem CID 61425042) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide
PubChem CID61425042
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)CN(CCC)CCO
InChIInChI=1S/C9H21N3O/c1-3-4-12(5-6-13)7-8(2)9(10)11/h8,13H,3-7H2,1-2H3,(H3,10,11)
InChIKeyXBRYJBQYUKQFHX-UHFFFAOYSA-N
XLogP0.26
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.26
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-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide?
The IUPAC name of 3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide (CID 61425042) is 3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide.
What is the SMILES notation for 3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide?
The canonical SMILES for 3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide is [H]/N=C(\N)C(C)CN(CCC)CCO.
What is the InChIKey of 3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide?
The InChIKey is XBRYJBQYUKQFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-3-4-12(5-6-13)7-8(2)9(10)11/h8,13H,3-7H2,1-2H3,(H3,10,11).
What are the key properties of 3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide?
3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide has a molecular weight of 187.29 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(propyl)amino]-2-methylpropanimidamide is sourced from PubChem (CID 61425042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).