N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide

C9H21N3O2 — CID 76915761

IUPACN'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide
SMILESCCC(C(N)=NO)N(CCO)C(C)C
InChIInChI=1S/C9H21N3O2/c1-4-8(9(10)11-14)12(5-6-13)7(2)3/h7-8,13-14H,4-6H2,1-3H3,(H2,10,11)
InChIKeyGEXMGZVBFOEVNW-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.21
Rot. Bonds6

About N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide

N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide (PubChem CID 76915761) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide
PubChem CID76915761
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC NameN'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide
SMILESCCC(C(N)=NO)N(CCO)C(C)C
InChIInChI=1S/C9H21N3O2/c1-4-8(9(10)11-14)12(5-6-13)7(2)3/h7-8,13-14H,4-6H2,1-3H3,(H2,10,11)
InChIKeyGEXMGZVBFOEVNW-UHFFFAOYSA-N
XLogP0.21
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
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 N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide (CID 76915761) is N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide is CCC(C(N)=NO)N(CCO)C(C)C.
What is the InChIKey of N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide?
The InChIKey is GEXMGZVBFOEVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c1-4-8(9(10)11-14)12(5-6-13)7(2)3/h7-8,13-14H,4-6H2,1-3H3,(H2,10,11).
What are the key properties of N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide?
N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide has a molecular weight of 203.29 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]butanimidamide is sourced from PubChem (CID 76915761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).