2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine

C15H15ClN4 — CID 136961848

IUPAC2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine
SMILESNCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C15H15ClN4/c16-10-5-6-13-14(9-10)20-15(18-8-7-17)11-3-1-2-4-12(11)19-13/h1-6,9,19H,7-8,17H2,(H,18,20)
InChIKeyWNEOPUAIBRLQMV-UHFFFAOYSA-N
MW286.77 g/mol
LogP3.21
Rot. Bonds2

About 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine

2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine (PubChem CID 136961848) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine.

Molecular Properties

Compound Name2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine
PubChem CID136961848
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine
SMILESNCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C15H15ClN4/c16-10-5-6-13-14(9-10)20-15(18-8-7-17)11-3-1-2-4-12(11)19-13/h1-6,9,19H,7-8,17H2,(H,18,20)
InChIKeyWNEOPUAIBRLQMV-UHFFFAOYSA-N
XLogP3.21
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine 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 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine?
The IUPAC name of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine (CID 136961848) is 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine.
What is the SMILES notation for 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine?
The canonical SMILES for 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine is NCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21.
What is the InChIKey of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine?
The InChIKey is WNEOPUAIBRLQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4/c16-10-5-6-13-14(9-10)20-15(18-8-7-17)11-3-1-2-4-12(11)19-13/h1-6,9,19H,7-8,17H2,(H,18,20).
What are the key properties of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine?
2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine has a molecular weight of 286.77 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]ethanamine is sourced from PubChem (CID 136961848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).