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

C16H17ClN4 — CID 135524869

IUPAC2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine
SMILESCNCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C16H17ClN4/c1-18-8-9-19-16-12-4-2-3-5-13(12)20-14-7-6-11(17)10-15(14)21-16/h2-7,10,18,20H,8-9H2,1H3,(H,19,21)
InChIKeyYJJYKPCAQDDSGZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.48
Rot. Bonds3

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

2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine (PubChem CID 135524869) has the molecular formula C16H17ClN4 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine.

Molecular Properties

Compound Name2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine
PubChem CID135524869
Molecular FormulaC16H17ClN4
Molecular Weight300.79 g/mol
Exact Mass300.11
IUPAC Name2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine
SMILESCNCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21
InChIInChI=1S/C16H17ClN4/c1-18-8-9-19-16-12-4-2-3-5-13(12)20-14-7-6-11(17)10-15(14)21-16/h2-7,10,18,20H,8-9H2,1H3,(H,19,21)
InChIKeyYJJYKPCAQDDSGZ-UHFFFAOYSA-N
XLogP3.48
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine?
The IUPAC name of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine (CID 135524869) is 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine.
What is the SMILES notation for 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine?
The canonical SMILES for 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine is CNCC/N=C1\Nc2cc(Cl)ccc2Nc2ccccc21.
What is the InChIKey of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine?
The InChIKey is YJJYKPCAQDDSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4/c1-18-8-9-19-16-12-4-2-3-5-13(12)20-14-7-6-11(17)10-15(14)21-16/h2-7,10,18,20H,8-9H2,1H3,(H,19,21).
What are the key properties of 2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine?
2-[(3-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-ylidene)amino]-N-methylethanamine has a molecular weight of 300.79 g/mol, XLogP of 3.48, 3 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]-N-methylethanamine is sourced from PubChem (CID 135524869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).