N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide

C9H21N3O2 — CID 77031142

IUPACN'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide
SMILESCOCC(C)CNCCCC(N)=NO
InChIInChI=1S/C9H21N3O2/c1-8(7-14-2)6-11-5-3-4-9(10)12-13/h8,11,13H,3-7H2,1-2H3,(H2,10,12)
InChIKeyBLKQPJWJUSTZTB-UHFFFAOYSA-N
MW203.29 g/mol
LogP0.39
Rot. Bonds8

About N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide

N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide (PubChem CID 77031142) has the molecular formula C9H21N3O2 and a molecular weight of 203.29 g/mol. Its IUPAC name is N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide
PubChem CID77031142
Molecular FormulaC9H21N3O2
Molecular Weight203.29 g/mol
Exact Mass203.16
IUPAC NameN'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide
SMILESCOCC(C)CNCCCC(N)=NO
InChIInChI=1S/C9H21N3O2/c1-8(7-14-2)6-11-5-3-4-9(10)12-13/h8,11,13H,3-7H2,1-2H3,(H2,10,12)
InChIKeyBLKQPJWJUSTZTB-UHFFFAOYSA-N
XLogP0.39
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 50.39
H-Bond Donors ≤ 53
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-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide (CID 77031142) is N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide is COCC(C)CNCCCC(N)=NO.
What is the InChIKey of N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide?
The InChIKey is BLKQPJWJUSTZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O2/c1-8(7-14-2)6-11-5-3-4-9(10)12-13/h8,11,13H,3-7H2,1-2H3,(H2,10,12).
What are the key properties of N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide?
N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide has a molecular weight of 203.29 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(3-methoxy-2-methylpropyl)amino]butanimidamide is sourced from PubChem (CID 77031142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).