2-(5-methylhexyl)guanidine

C8H19N3 — CID 20683747

IUPAC2-(5-methylhexyl)guanidine
SMILESCC(C)CCCCN=C(N)N
InChIInChI=1S/C8H19N3/c1-7(2)5-3-4-6-11-8(9)10/h7H,3-6H2,1-2H3,(H4,9,10,11)
InChIKeyLSNCTAGBIUIRFP-UHFFFAOYSA-N
MW157.26 g/mol
LogP1.09
Rot. Bonds5

About 2-(5-methylhexyl)guanidine

2-(5-methylhexyl)guanidine (PubChem CID 20683747) has the molecular formula C8H19N3 and a molecular weight of 157.26 g/mol. Its IUPAC name is 2-(5-methylhexyl)guanidine.

Molecular Properties

Compound Name2-(5-methylhexyl)guanidine
PubChem CID20683747
Molecular FormulaC8H19N3
Molecular Weight157.26 g/mol
Exact Mass157.16
IUPAC Name2-(5-methylhexyl)guanidine
SMILESCC(C)CCCCN=C(N)N
InChIInChI=1S/C8H19N3/c1-7(2)5-3-4-6-11-8(9)10/h7H,3-6H2,1-2H3,(H4,9,10,11)
InChIKeyLSNCTAGBIUIRFP-UHFFFAOYSA-N
XLogP1.09
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylhexyl)guanidine?
The IUPAC name of 2-(5-methylhexyl)guanidine (CID 20683747) is 2-(5-methylhexyl)guanidine.
What is the SMILES notation for 2-(5-methylhexyl)guanidine?
The canonical SMILES for 2-(5-methylhexyl)guanidine is CC(C)CCCCN=C(N)N.
What is the InChIKey of 2-(5-methylhexyl)guanidine?
The InChIKey is LSNCTAGBIUIRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3/c1-7(2)5-3-4-6-11-8(9)10/h7H,3-6H2,1-2H3,(H4,9,10,11).
What are the key properties of 2-(5-methylhexyl)guanidine?
2-(5-methylhexyl)guanidine has a molecular weight of 157.26 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylhexyl)guanidine is sourced from PubChem (CID 20683747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).