1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine

C19H32N2 — CID 79059857

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine
SMILESCCN(CC)C(CC)(CC)C(N)CC1Cc2ccccc21
InChIInChI=1S/C19H32N2/c1-5-19(6-2,21(7-3)8-4)18(20)14-16-13-15-11-9-10-12-17(15)16/h9-12,16,18H,5-8,13-14,20H2,1-4H3
InChIKeyYOVZIKQXDGWXKE-UHFFFAOYSA-N
MW288.48 g/mol
LogP3.94
Rot. Bonds8

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine (PubChem CID 79059857) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine
PubChem CID79059857
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine
SMILESCCN(CC)C(CC)(CC)C(N)CC1Cc2ccccc21
InChIInChI=1S/C19H32N2/c1-5-19(6-2,21(7-3)8-4)18(20)14-16-13-15-11-9-10-12-17(15)16/h9-12,16,18H,5-8,13-14,20H2,1-4H3
InChIKeyYOVZIKQXDGWXKE-UHFFFAOYSA-N
XLogP3.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine 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-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine (CID 79059857) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine is CCN(CC)C(CC)(CC)C(N)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
The InChIKey is YOVZIKQXDGWXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-5-19(6-2,21(7-3)8-4)18(20)14-16-13-15-11-9-10-12-17(15)16/h9-12,16,18H,5-8,13-14,20H2,1-4H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine has a molecular weight of 288.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-triethylpentane-2,3-diamine is sourced from PubChem (CID 79059857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).