1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine

C16H21N3 — CID 106575931

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine
SMILESCCCCNc1nccn1CC1Cc2ccccc21
InChIInChI=1S/C16H21N3/c1-2-3-8-17-16-18-9-10-19(16)12-14-11-13-6-4-5-7-15(13)14/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,17,18)
InChIKeyZDEQEPZVCRZYPL-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.43
Rot. Bonds6

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine (PubChem CID 106575931) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine
PubChem CID106575931
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine
SMILESCCCCNc1nccn1CC1Cc2ccccc21
InChIInChI=1S/C16H21N3/c1-2-3-8-17-16-18-9-10-19(16)12-14-11-13-6-4-5-7-15(13)14/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,17,18)
InChIKeyZDEQEPZVCRZYPL-UHFFFAOYSA-N
XLogP3.43
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine (CID 106575931) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine is CCCCNc1nccn1CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine?
The InChIKey is ZDEQEPZVCRZYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-2-3-8-17-16-18-9-10-19(16)12-14-11-13-6-4-5-7-15(13)14/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,17,18).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine has a molecular weight of 255.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-butylimidazol-2-amine is sourced from PubChem (CID 106575931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).