(3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine

C12H13Cl2N — CID 71541191

IUPAC(3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESClc1ccc([C@@H]2CC=CCNC2)cc1Cl
InChIInChI=1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m1/s1
InChIKeyPMLBVCPRUZMORG-SNVBAGLBSA-N
MW242.15 g/mol
LogP3.63
Rot. Bonds1

About (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine

(3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 71541191) has the molecular formula C12H13Cl2N and a molecular weight of 242.15 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
PubChem CID71541191
Molecular FormulaC12H13Cl2N
Molecular Weight242.15 g/mol
Exact Mass241.04
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESClc1ccc([C@@H]2CC=CCNC2)cc1Cl
InChIInChI=1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m1/s1
InChIKeyPMLBVCPRUZMORG-SNVBAGLBSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine (CID 71541191) is (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine is Clc1ccc([C@@H]2CC=CCNC2)cc1Cl.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is PMLBVCPRUZMORG-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13Cl2N/c13-11-5-4-9(7-12(11)14)10-3-1-2-6-15-8-10/h1-2,4-5,7,10,15H,3,6,8H2/t10-/m1/s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
(3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 242.15 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 71541191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).