6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine

C16H17ClN2 — CID 26291

IUPAC6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
SMILESClc1ccc(C2NCCNCc3ccccc32)cc1
InChIInChI=1S/C16H17ClN2/c17-14-7-5-12(6-8-14)16-15-4-2-1-3-13(15)11-18-9-10-19-16/h1-8,16,18-19H,9-11H2
InChIKeyBIRFBGKBJMZZJI-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.12
Rot. Bonds1

About 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine

6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine (PubChem CID 26291) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
PubChem CID26291
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine
SMILESClc1ccc(C2NCCNCc3ccccc32)cc1
InChIInChI=1S/C16H17ClN2/c17-14-7-5-12(6-8-14)16-15-4-2-1-3-13(15)11-18-9-10-19-16/h1-8,16,18-19H,9-11H2
InChIKeyBIRFBGKBJMZZJI-UHFFFAOYSA-N
XLogP3.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Chlorcyclizine
CID 2710
Norchlorcyclizine
CID 9340
Clobenzorex
CID 735998
N-[(2-chlorophenyl)methyl]-1-phenylpropan-2-amine
CID 71675
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-(2-(3-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414720
Chlorcyclizine, (R)-
CID 688438
Chlorcyclizine, (S)-
CID 688437
1-benzyl-N-[(4-chlorophenyl)methyl]piperidin-4-amine
CID 784405
N~1~,N~2~-bis(3-chlorobenzyl)-1,2-ethanediamine
CID 4356156

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine?
The IUPAC name of 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine (CID 26291) is 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine.
What is the SMILES notation for 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine?
The canonical SMILES for 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine is Clc1ccc(C2NCCNCc3ccccc32)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine?
The InChIKey is BIRFBGKBJMZZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c17-14-7-5-12(6-8-14)16-15-4-2-1-3-13(15)11-18-9-10-19-16/h1-8,16,18-19H,9-11H2.
What are the key properties of 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine?
6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine has a molecular weight of 272.78 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1,2,3,4,5,6-hexahydro-2,5-benzodiazocine is sourced from PubChem (CID 26291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).