2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine

C17H20ClN3 — CID 16731

IUPAC2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine
SMILESCN(C)CCN1Cc2ccccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C17H20ClN3/c1-20(2)9-10-21-12-13-5-3-4-6-15(13)19-16-11-14(18)7-8-17(16)21/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyJABRUTZIAKYXPW-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.97
Rot. Bonds3

About 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine

2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine (PubChem CID 16731) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine
PubChem CID16731
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine
SMILESCN(C)CCN1Cc2ccccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C17H20ClN3/c1-20(2)9-10-21-12-13-5-3-4-6-15(13)19-16-11-14(18)7-8-17(16)21/h3-8,11,19H,9-10,12H2,1-2H3
InChIKeyJABRUTZIAKYXPW-UHFFFAOYSA-N
XLogP3.97
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine (CID 16731) is 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine is CN(C)CCN1Cc2ccccc2Nc2cc(Cl)ccc21.
What is the InChIKey of 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine?
The InChIKey is JABRUTZIAKYXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-20(2)9-10-21-12-13-5-3-4-6-15(13)19-16-11-14(18)7-8-17(16)21/h3-8,11,19H,9-10,12H2,1-2H3.
What are the key properties of 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine?
2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine has a molecular weight of 301.82 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 16731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).