4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide

C13H19N3O — CID 54995345

IUPAC4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CCO)C2CC2)cc1
InChIInChI=1S/C13H19N3O/c14-13(15)11-3-1-10(2-4-11)9-16(7-8-17)12-5-6-12/h1-4,12,17H,5-9H2,(H3,14,15)
InChIKeyABLAXMKBPAQLCY-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.93
Rot. Bonds6

About 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide

4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide (PubChem CID 54995345) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide
PubChem CID54995345
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CCO)C2CC2)cc1
InChIInChI=1S/C13H19N3O/c14-13(15)11-3-1-10(2-4-11)9-16(7-8-17)12-5-6-12/h1-4,12,17H,5-9H2,(H3,14,15)
InChIKeyABLAXMKBPAQLCY-UHFFFAOYSA-N
XLogP0.93
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.93
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 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide (CID 54995345) is 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(CCO)C2CC2)cc1.
What is the InChIKey of 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is ABLAXMKBPAQLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c14-13(15)11-3-1-10(2-4-11)9-16(7-8-17)12-5-6-12/h1-4,12,17H,5-9H2,(H3,14,15).
What are the key properties of 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide?
4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 233.31 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropyl(2-hydroxyethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 54995345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).