N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide

C13H27N3O2 — CID 77104707

IUPACN'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide
SMILESCCC(CC(N)=NO)NCC1CCCCC1CO
InChIInChI=1S/C13H27N3O2/c1-2-12(7-13(14)16-18)15-8-10-5-3-4-6-11(10)9-17/h10-12,15,17-18H,2-9H2,1H3,(H2,14,16)
InChIKeyBXPFAROSKKEWBS-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.29
Rot. Bonds7

About N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide

N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide (PubChem CID 77104707) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide
PubChem CID77104707
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide
SMILESCCC(CC(N)=NO)NCC1CCCCC1CO
InChIInChI=1S/C13H27N3O2/c1-2-12(7-13(14)16-18)15-8-10-5-3-4-6-11(10)9-17/h10-12,15,17-18H,2-9H2,1H3,(H2,14,16)
InChIKeyBXPFAROSKKEWBS-UHFFFAOYSA-N
XLogP1.29
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.29
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-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide?
The IUPAC name of N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide (CID 77104707) is N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide.
What is the SMILES notation for N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide?
The canonical SMILES for N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide is CCC(CC(N)=NO)NCC1CCCCC1CO.
What is the InChIKey of N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide?
The InChIKey is BXPFAROSKKEWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-2-12(7-13(14)16-18)15-8-10-5-3-4-6-11(10)9-17/h10-12,15,17-18H,2-9H2,1H3,(H2,14,16).
What are the key properties of N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide?
N'-hydroxy-3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide has a molecular weight of 257.38 g/mol, XLogP of 1.29, 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-(hydroxymethyl)cyclohexyl]methylamino]pentanimidamide is sourced from PubChem (CID 77104707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).