2-cyclopropyl-2-(3,4-dichlorophenyl)azepane

C15H19Cl2N — CID 79116469

IUPAC2-cyclopropyl-2-(3,4-dichlorophenyl)azepane
SMILESClc1ccc(C2(C3CC3)CCCCCN2)cc1Cl
InChIInChI=1S/C15H19Cl2N/c16-13-7-6-12(10-14(13)17)15(11-4-5-11)8-2-1-3-9-18-15/h6-7,10-11,18H,1-5,8-9H2
InChIKeyLMKGMLBRSOUCRA-UHFFFAOYSA-N
MW284.23 g/mol
LogP4.76
Rot. Bonds2

About 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane

2-cyclopropyl-2-(3,4-dichlorophenyl)azepane (PubChem CID 79116469) has the molecular formula C15H19Cl2N and a molecular weight of 284.23 g/mol. Its IUPAC name is 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane.

Molecular Properties

Compound Name2-cyclopropyl-2-(3,4-dichlorophenyl)azepane
PubChem CID79116469
Molecular FormulaC15H19Cl2N
Molecular Weight284.23 g/mol
Exact Mass283.09
IUPAC Name2-cyclopropyl-2-(3,4-dichlorophenyl)azepane
SMILESClc1ccc(C2(C3CC3)CCCCCN2)cc1Cl
InChIInChI=1S/C15H19Cl2N/c16-13-7-6-12(10-14(13)17)15(11-4-5-11)8-2-1-3-9-18-15/h6-7,10-11,18H,1-5,8-9H2
InChIKeyLMKGMLBRSOUCRA-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane?
The IUPAC name of 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane (CID 79116469) is 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane.
What is the SMILES notation for 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane?
The canonical SMILES for 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane is Clc1ccc(C2(C3CC3)CCCCCN2)cc1Cl.
What is the InChIKey of 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane?
The InChIKey is LMKGMLBRSOUCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N/c16-13-7-6-12(10-14(13)17)15(11-4-5-11)8-2-1-3-9-18-15/h6-7,10-11,18H,1-5,8-9H2.
What are the key properties of 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane?
2-cyclopropyl-2-(3,4-dichlorophenyl)azepane has a molecular weight of 284.23 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(3,4-dichlorophenyl)azepane is sourced from PubChem (CID 79116469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).