N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide

C10H23N3O2 — CID 77027817

IUPACN'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide
SMILESCCC(CC)(CO)NC(C)CC(N)=NO
InChIInChI=1S/C10H23N3O2/c1-4-10(5-2,7-14)12-8(3)6-9(11)13-15/h8,12,14-15H,4-7H2,1-3H3,(H2,11,13)
InChIKeyVHJWVRDVTJUZJA-UHFFFAOYSA-N
MW217.31 g/mol
LogP0.65
Rot. Bonds7

About N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide

N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide (PubChem CID 77027817) has the molecular formula C10H23N3O2 and a molecular weight of 217.31 g/mol. Its IUPAC name is N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide
PubChem CID77027817
Molecular FormulaC10H23N3O2
Molecular Weight217.31 g/mol
Exact Mass217.18
IUPAC NameN'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide
SMILESCCC(CC)(CO)NC(C)CC(N)=NO
InChIInChI=1S/C10H23N3O2/c1-4-10(5-2,7-14)12-8(3)6-9(11)13-15/h8,12,14-15H,4-7H2,1-3H3,(H2,11,13)
InChIKeyVHJWVRDVTJUZJA-UHFFFAOYSA-N
XLogP0.65
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.65
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-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide (CID 77027817) is N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide is CCC(CC)(CO)NC(C)CC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide?
The InChIKey is VHJWVRDVTJUZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N3O2/c1-4-10(5-2,7-14)12-8(3)6-9(11)13-15/h8,12,14-15H,4-7H2,1-3H3,(H2,11,13).
What are the key properties of N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide?
N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide has a molecular weight of 217.31 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[3-(hydroxymethyl)pentan-3-ylamino]butanimidamide is sourced from PubChem (CID 77027817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).