1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine

C13H27N3 — CID 111101445

IUPAC1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCC(C)(C)C
InChIInChI=1S/C13H27N3/c1-11(2)10-16-12(14)15-9-7-6-8-13(3,4)5/h1,6-10H2,2-5H3,(H3,14,15,16)
InChIKeyYCBLMAIPHRGLRM-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.68
Rot. Bonds6

About 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine

1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111101445) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine
PubChem CID111101445
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCCC(C)(C)C
InChIInChI=1S/C13H27N3/c1-11(2)10-16-12(14)15-9-7-6-8-13(3,4)5/h1,6-10H2,2-5H3,(H3,14,15,16)
InChIKeyYCBLMAIPHRGLRM-UHFFFAOYSA-N
XLogP2.68
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine (CID 111101445) is 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCCC(C)(C)C.
What is the InChIKey of 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is YCBLMAIPHRGLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-11(2)10-16-12(14)15-9-7-6-8-13(3,4)5/h1,6-10H2,2-5H3,(H3,14,15,16).
What are the key properties of 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine?
1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 225.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111101445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).