1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine

C14H27N3 — CID 111075407

IUPAC1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCC1CCCCCCC1
InChIInChI=1S/C14H27N3/c1-12(2)10-16-14(15)17-11-13-8-6-4-3-5-7-9-13/h13H,1,3-11H2,2H3,(H3,15,16,17)
InChIKeyVTXMBSWATJYLSN-UHFFFAOYSA-N
MW237.39 g/mol
LogP2.83
Rot. Bonds4

About 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine

1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111075407) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine
PubChem CID111075407
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCC1CCCCCCC1
InChIInChI=1S/C14H27N3/c1-12(2)10-16-14(15)17-11-13-8-6-4-3-5-7-9-13/h13H,1,3-11H2,2H3,(H3,15,16,17)
InChIKeyVTXMBSWATJYLSN-UHFFFAOYSA-N
XLogP2.83
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine (CID 111075407) is 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCC1CCCCCCC1.
What is the InChIKey of 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is VTXMBSWATJYLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-12(2)10-16-14(15)17-11-13-8-6-4-3-5-7-9-13/h13H,1,3-11H2,2H3,(H3,15,16,17).
What are the key properties of 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine?
1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 237.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclooctylmethyl)-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111075407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).