2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine

C14H21N3 — CID 111073437

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCC1Cc2ccccc21)N(C)C
InChIInChI=1S/C14H21N3/c1-16(2)14(17(3)4)15-10-12-9-11-7-5-6-8-13(11)12/h5-8,12H,9-10H2,1-4H3
InChIKeyHKUQZRFRYWUSHZ-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.81
Rot. Bonds2

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine (PubChem CID 111073437) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine
PubChem CID111073437
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine
SMILESCN(C)C(=NCC1Cc2ccccc21)N(C)C
InChIInChI=1S/C14H21N3/c1-16(2)14(17(3)4)15-10-12-9-11-7-5-6-8-13(11)12/h5-8,12H,9-10H2,1-4H3
InChIKeyHKUQZRFRYWUSHZ-UHFFFAOYSA-N
XLogP1.81
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3-tetramethyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111064684
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
CID 110913304
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide
CID 110912152
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine
CID 111073415
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine;hydroiodide
CID 111073414
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
CID 111151570
2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide
CID 111010407
1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine
CID 116515668
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111073412
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945991
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111073410

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine (CID 111073437) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine is CN(C)C(=NCC1Cc2ccccc21)N(C)C.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine?
The InChIKey is HKUQZRFRYWUSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-16(2)14(17(3)4)15-10-12-9-11-7-5-6-8-13(11)12/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine has a molecular weight of 231.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 111073437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).