2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine

C16H16ClN — CID 122178398

IUPAC2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine
SMILESCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClN/c1-2-18-15-6-4-3-5-12(15)7-8-13-9-10-14(17)11-16(13)18/h3-6,9-11H,2,7-8H2,1H3
InChIKeyVPNZSTJVDVEKEF-UHFFFAOYSA-N
MW257.76 g/mol
LogP4.60
Rot. Bonds1

About 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine

2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 122178398) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID122178398
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine
SMILESCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C16H16ClN/c1-2-18-15-6-4-3-5-12(15)7-8-13-9-10-14(17)11-16(13)18/h3-6,9-11H,2,7-8H2,1H3
InChIKeyVPNZSTJVDVEKEF-UHFFFAOYSA-N
XLogP4.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine (CID 122178398) is 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine is CCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is VPNZSTJVDVEKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c1-2-18-15-6-4-3-5-12(15)7-8-13-9-10-14(17)11-16(13)18/h3-6,9-11H,2,7-8H2,1H3.
What are the key properties of 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine?
2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 257.76 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 122178398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).