3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine

C12H23N3 — CID 100611868

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)N(C)C
InChIInChI=1S/C12H23N3/c1-13-12(15(2)3)14-10-9-11-7-5-4-6-8-11/h7H,4-6,8-10H2,1-3H3,(H,13,14)
InChIKeyMWNDOYOXKRJLKH-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.01
Rot. Bonds3

About 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine

3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine (PubChem CID 100611868) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
PubChem CID100611868
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine
SMILESC/N=C(/NCCC1=CCCCC1)N(C)C
InChIInChI=1S/C12H23N3/c1-13-12(15(2)3)14-10-9-11-7-5-4-6-8-11/h7H,4-6,8-10H2,1-3H3,(H,13,14)
InChIKeyMWNDOYOXKRJLKH-UHFFFAOYSA-N
XLogP2.01
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
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 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine (CID 100611868) is 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine is C/N=C(/NCCC1=CCCCC1)N(C)C.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine?
The InChIKey is MWNDOYOXKRJLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-13-12(15(2)3)14-10-9-11-7-5-4-6-8-11/h7H,4-6,8-10H2,1-3H3,(H,13,14).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine?
3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine has a molecular weight of 209.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-1,1,2-trimethylguanidine is sourced from PubChem (CID 100611868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).