1-hexyl-1-(oxiran-2-ylmethyl)guanidine

C10H21N3O — CID 175326885

IUPAC1-hexyl-1-(oxiran-2-ylmethyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCC)CC1CO1
InChIInChI=1S/C10H21N3O/c1-2-3-4-5-6-13(10(11)12)7-9-8-14-9/h9H,2-8H2,1H3,(H3,11,12)
InChIKeyGKBBWRFIYCXECY-UHFFFAOYSA-N
MW199.30 g/mol
LogP1.16
Rot. Bonds7

About 1-hexyl-1-(oxiran-2-ylmethyl)guanidine

1-hexyl-1-(oxiran-2-ylmethyl)guanidine (PubChem CID 175326885) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-hexyl-1-(oxiran-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-hexyl-1-(oxiran-2-ylmethyl)guanidine
PubChem CID175326885
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name1-hexyl-1-(oxiran-2-ylmethyl)guanidine
SMILES[H]/N=C(\N)N(CCCCCC)CC1CO1
InChIInChI=1S/C10H21N3O/c1-2-3-4-5-6-13(10(11)12)7-9-8-14-9/h9H,2-8H2,1H3,(H3,11,12)
InChIKeyGKBBWRFIYCXECY-UHFFFAOYSA-N
XLogP1.16
TPSA65.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-(oxiran-2-ylmethyl)guanidine?
The IUPAC name of 1-hexyl-1-(oxiran-2-ylmethyl)guanidine (CID 175326885) is 1-hexyl-1-(oxiran-2-ylmethyl)guanidine.
What is the SMILES notation for 1-hexyl-1-(oxiran-2-ylmethyl)guanidine?
The canonical SMILES for 1-hexyl-1-(oxiran-2-ylmethyl)guanidine is [H]/N=C(\N)N(CCCCCC)CC1CO1.
What is the InChIKey of 1-hexyl-1-(oxiran-2-ylmethyl)guanidine?
The InChIKey is GKBBWRFIYCXECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-2-3-4-5-6-13(10(11)12)7-9-8-14-9/h9H,2-8H2,1H3,(H3,11,12).
What are the key properties of 1-hexyl-1-(oxiran-2-ylmethyl)guanidine?
1-hexyl-1-(oxiran-2-ylmethyl)guanidine has a molecular weight of 199.30 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-(oxiran-2-ylmethyl)guanidine is sourced from PubChem (CID 175326885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).