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

C13H18N4 — CID 116515668

IUPAC1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine
SMILESNN/C(=N\CC1Cc2ccccc21)NC1CC1
InChIInChI=1S/C13H18N4/c14-17-13(16-11-5-6-11)15-8-10-7-9-3-1-2-4-12(9)10/h1-4,10-11H,5-8,14H2,(H2,15,16,17)
InChIKeyTWFDMPIBDDHYKM-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.90
Rot. Bonds3

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

1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine (PubChem CID 116515668) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine.

Molecular Properties

Compound Name1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine
PubChem CID116515668
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine
SMILESNN/C(=N\CC1Cc2ccccc21)NC1CC1
InChIInChI=1S/C13H18N4/c14-17-13(16-11-5-6-11)15-8-10-7-9-3-1-2-4-12(9)10/h1-4,10-11H,5-8,14H2,(H2,15,16,17)
InChIKeyTWFDMPIBDDHYKM-UHFFFAOYSA-N
XLogP0.90
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909809
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142768
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,1,3,3-tetramethylguanidine
CID 111073437
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
CID 111151570
1-amino-3-cyclopropyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)guanidine
CID 116513428
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-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945991
1-cyclopentyl-2-(2,3-dihydro-1H-inden-1-ylmethyl)guanidine;hydroiodide
CID 119147501
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-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223188
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine;hydroiodide
CID 111073414

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine?
The IUPAC name of 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine (CID 116515668) is 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine.
What is the SMILES notation for 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine?
The canonical SMILES for 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine is NN/C(=N\CC1Cc2ccccc21)NC1CC1.
What is the InChIKey of 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine?
The InChIKey is TWFDMPIBDDHYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c14-17-13(16-11-5-6-11)15-8-10-7-9-3-1-2-4-12(9)10/h1-4,10-11H,5-8,14H2,(H2,15,16,17).
What are the key properties of 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine?
1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine has a molecular weight of 230.31 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-cyclopropylguanidine is sourced from PubChem (CID 116515668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).