2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide

C9H19N3O2 — CID 77027253

IUPAC2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide
SMILESCCC(NCC(O)C1CC1)C(N)=NO
InChIInChI=1S/C9H19N3O2/c1-2-7(9(10)12-14)11-5-8(13)6-3-4-6/h6-8,11,13-14H,2-5H2,1H3,(H2,10,12)
InChIKeyIHMYXEKWUXNNBO-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.13
Rot. Bonds6

About 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide

2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide (PubChem CID 77027253) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide
PubChem CID77027253
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide
SMILESCCC(NCC(O)C1CC1)C(N)=NO
InChIInChI=1S/C9H19N3O2/c1-2-7(9(10)12-14)11-5-8(13)6-3-4-6/h6-8,11,13-14H,2-5H2,1H3,(H2,10,12)
InChIKeyIHMYXEKWUXNNBO-UHFFFAOYSA-N
XLogP-0.13
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide (CID 77027253) is 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide is CCC(NCC(O)C1CC1)C(N)=NO.
What is the InChIKey of 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is IHMYXEKWUXNNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-2-7(9(10)12-14)11-5-8(13)6-3-4-6/h6-8,11,13-14H,2-5H2,1H3,(H2,10,12).
What are the key properties of 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide?
2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 201.27 g/mol, XLogP of -0.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-2-hydroxyethyl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77027253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).