N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide

C8H19N3O2 — CID 77056301

IUPACN'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide
SMILESCCC(C)(O)CNCCC(N)=NO
InChIInChI=1S/C8H19N3O2/c1-3-8(2,12)6-10-5-4-7(9)11-13/h10,12-13H,3-6H2,1-2H3,(H2,9,11)
InChIKeyDSTJDKNTDLQEOO-UHFFFAOYSA-N
MW189.26 g/mol
LogP-0.13
Rot. Bonds6

About N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide

N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide (PubChem CID 77056301) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide
PubChem CID77056301
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC NameN'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide
SMILESCCC(C)(O)CNCCC(N)=NO
InChIInChI=1S/C8H19N3O2/c1-3-8(2,12)6-10-5-4-7(9)11-13/h10,12-13H,3-6H2,1-2H3,(H2,9,11)
InChIKeyDSTJDKNTDLQEOO-UHFFFAOYSA-N
XLogP-0.13
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide (CID 77056301) is N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide is CCC(C)(O)CNCCC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide?
The InChIKey is DSTJDKNTDLQEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O2/c1-3-8(2,12)6-10-5-4-7(9)11-13/h10,12-13H,3-6H2,1-2H3,(H2,9,11).
What are the key properties of N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide?
N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide has a molecular weight of 189.26 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 N'-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propanimidamide is sourced from PubChem (CID 77056301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).