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

C12H14ClN — CID 71541287

IUPAC3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESClc1ccc(C2CC=CCNC2)cc1
InChIInChI=1S/C12H14ClN/c13-12-6-4-10(5-7-12)11-3-1-2-8-14-9-11/h1-2,4-7,11,14H,3,8-9H2
InChIKeyIGHNBPCIIFLLHN-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.97
Rot. Bonds1

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

3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 71541287) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
PubChem CID71541287
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESClc1ccc(C2CC=CCNC2)cc1
InChIInChI=1S/C12H14ClN/c13-12-6-4-10(5-7-12)11-3-1-2-8-14-9-11/h1-2,4-7,11,14H,3,8-9H2
InChIKeyIGHNBPCIIFLLHN-UHFFFAOYSA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.97
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 3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine (CID 71541287) is 3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine is Clc1ccc(C2CC=CCNC2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is IGHNBPCIIFLLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c13-12-6-4-10(5-7-12)11-3-1-2-8-14-9-11/h1-2,4-7,11,14H,3,8-9H2.
What are the key properties of 3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine?
3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 207.70 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 71541287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).