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

C17H16ClN — CID 89419291

IUPAC2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine
SMILESC=CCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClN/c1-2-11-19-16-6-4-3-5-13(16)7-8-14-9-10-15(18)12-17(14)19/h2-6,9-10,12H,1,7-8,11H2
InChIKeyXULRPNFIPCUIRR-UHFFFAOYSA-N
MW269.78 g/mol
LogP4.76
Rot. Bonds2

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

2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 89419291) has the molecular formula C17H16ClN and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID89419291
Molecular FormulaC17H16ClN
Molecular Weight269.78 g/mol
Exact Mass269.10
IUPAC Name2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine
SMILESC=CCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C17H16ClN/c1-2-11-19-16-6-4-3-5-13(16)7-8-14-9-10-15(18)12-17(14)19/h2-6,9-10,12H,1,7-8,11H2
InChIKeyXULRPNFIPCUIRR-UHFFFAOYSA-N
XLogP4.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Clomipramine
CID 2801
Imipramine
CID 3696
Clomipramine Hydrochloride
CID 68539
Imipramine Hydrochloride
CID 8228
Norclomipramine
CID 622606
3-Chloroiminodibenzyl
CID 118364
Didemethylclomipramine
CID 3085253
1-Benzyl-4-(3-chlorophenyl)piperazine
CID 413525
Trimipramine hydrochloride
CID 107128
1-(3-Chlorophenyl)-4-(2-phenylethyl)piperazine
CID 2845469
N-Oxide chlorimipramine
CID 29976360
5-acetyl-3-chloro-10,11-dihydro-5H-dibenz[b,f]azepine
CID 117681

Frequently Asked Questions

What is the IUPAC name of 2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine (CID 89419291) is 2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine is C=CCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is XULRPNFIPCUIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN/c1-2-11-19-16-6-4-3-5-13(16)7-8-14-9-10-15(18)12-17(14)19/h2-6,9-10,12H,1,7-8,11H2.
What are the key properties of 2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine?
2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 269.78 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 89419291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).