N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide

C11H25N3O2 — CID 77114027

IUPACN'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide
SMILESCC(C)CC(C)(O)CNCC(C)C(N)=NO
InChIInChI=1S/C11H25N3O2/c1-8(2)5-11(4,15)7-13-6-9(3)10(12)14-16/h8-9,13,15-16H,5-7H2,1-4H3,(H2,12,14)
InChIKeyHBVOJJDKGAVURV-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.76
Rot. Bonds7

About N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide

N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide (PubChem CID 77114027) has the molecular formula C11H25N3O2 and a molecular weight of 231.34 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide
PubChem CID77114027
Molecular FormulaC11H25N3O2
Molecular Weight231.34 g/mol
Exact Mass231.19
IUPAC NameN'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide
SMILESCC(C)CC(C)(O)CNCC(C)C(N)=NO
InChIInChI=1S/C11H25N3O2/c1-8(2)5-11(4,15)7-13-6-9(3)10(12)14-16/h8-9,13,15-16H,5-7H2,1-4H3,(H2,12,14)
InChIKeyHBVOJJDKGAVURV-UHFFFAOYSA-N
XLogP0.76
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.76
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 N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide (CID 77114027) is N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide is CC(C)CC(C)(O)CNCC(C)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide?
The InChIKey is HBVOJJDKGAVURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2/c1-8(2)5-11(4,15)7-13-6-9(3)10(12)14-16/h8-9,13,15-16H,5-7H2,1-4H3,(H2,12,14).
What are the key properties of N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide?
N'-hydroxy-3-[(2-hydroxy-2,4-dimethylpentyl)amino]-2-methylpropanimidamide has a molecular weight of 231.34 g/mol, XLogP of 0.76, 7 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-2,4-dimethylpentyl)amino]-2-methylpropanimidamide is sourced from PubChem (CID 77114027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).