6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine

C13H16ClN — CID 13392482

IUPAC6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=CCN1CCc2cccc(Cl)c2CC1
InChIInChI=1S/C13H16ClN/c1-2-8-15-9-6-11-4-3-5-13(14)12(11)7-10-15/h2-5H,1,6-10H2
InChIKeyIAHLXXAKFXOKST-UHFFFAOYSA-N
MW221.73 g/mol
LogP2.93
Rot. Bonds2

About 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine

6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 13392482) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID13392482
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESC=CCN1CCc2cccc(Cl)c2CC1
InChIInChI=1S/C13H16ClN/c1-2-8-15-9-6-11-4-3-5-13(14)12(11)7-10-15/h2-5H,1,6-10H2
InChIKeyIAHLXXAKFXOKST-UHFFFAOYSA-N
XLogP2.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 52.93
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

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CID 125570
1-(3-Chlorobenzyl)azepane
CID 791415
1-(2,3-Dichlorobenzyl)azepane
CID 1377164
2-(2-Chlorophenyl)-N,N-dimethylethanamine
CID 176468
9-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 11333043
4-Chloro-11-methyl-11-azatricyclo[7.4.1.05,14]tetradeca-1(14),2,4-triene
CID 14822711
7-Chloro-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 17954204
(5S)-7-chloro-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773728
(5R)-7-chloro-5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 24773814
1-Chloro-amitriptyline
CID 103696

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine (CID 13392482) is 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine is C=CCN1CCc2cccc(Cl)c2CC1.
What is the InChIKey of 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is IAHLXXAKFXOKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-2-8-15-9-6-11-4-3-5-13(14)12(11)7-10-15/h2-5H,1,6-10H2.
What are the key properties of 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine?
6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 221.73 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 13392482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).