2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine

C9H21N3O — CID 106350427

IUPAC2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine
SMILESCC/N=C(\N)NC(CCO)C(C)C
InChIInChI=1S/C9H21N3O/c1-4-11-9(10)12-8(5-6-13)7(2)3/h7-8,13H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyMIAOKNMDQKUJOS-UHFFFAOYSA-N
MW187.29 g/mol
LogP0.32
Rot. Bonds5

About 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine

2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine (PubChem CID 106350427) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine.

Molecular Properties

Compound Name2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine
PubChem CID106350427
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine
SMILESCC/N=C(\N)NC(CCO)C(C)C
InChIInChI=1S/C9H21N3O/c1-4-11-9(10)12-8(5-6-13)7(2)3/h7-8,13H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyMIAOKNMDQKUJOS-UHFFFAOYSA-N
XLogP0.32
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine?
The IUPAC name of 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine (CID 106350427) is 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine.
What is the SMILES notation for 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine?
The canonical SMILES for 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine is CC/N=C(\N)NC(CCO)C(C)C.
What is the InChIKey of 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine?
The InChIKey is MIAOKNMDQKUJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O/c1-4-11-9(10)12-8(5-6-13)7(2)3/h7-8,13H,4-6H2,1-3H3,(H3,10,11,12).
What are the key properties of 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine?
2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine has a molecular weight of 187.29 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1-hydroxy-4-methylpentan-3-yl)guanidine is sourced from PubChem (CID 106350427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).