2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane

C15H21Cl2N — CID 79116804

IUPAC2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane
SMILESCCC1(Cc2cc(Cl)ccc2Cl)CCCCCN1
InChIInChI=1S/C15H21Cl2N/c1-2-15(8-4-3-5-9-18-15)11-12-10-13(16)6-7-14(12)17/h6-7,10,18H,2-5,8-9,11H2,1H3
InChIKeyPNAJNFJRARKLCN-UHFFFAOYSA-N
MW286.25 g/mol
LogP4.85
Rot. Bonds3

About 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane

2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane (PubChem CID 79116804) has the molecular formula C15H21Cl2N and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane
PubChem CID79116804
Molecular FormulaC15H21Cl2N
Molecular Weight286.25 g/mol
Exact Mass285.11
IUPAC Name2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane
SMILESCCC1(Cc2cc(Cl)ccc2Cl)CCCCCN1
InChIInChI=1S/C15H21Cl2N/c1-2-15(8-4-3-5-9-18-15)11-12-10-13(16)6-7-14(12)17/h6-7,10,18H,2-5,8-9,11H2,1H3
InChIKeyPNAJNFJRARKLCN-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane?
The IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane (CID 79116804) is 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane is CCC1(Cc2cc(Cl)ccc2Cl)CCCCCN1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane?
The InChIKey is PNAJNFJRARKLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N/c1-2-15(8-4-3-5-9-18-15)11-12-10-13(16)6-7-14(12)17/h6-7,10,18H,2-5,8-9,11H2,1H3.
What are the key properties of 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane?
2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane has a molecular weight of 286.25 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methyl]-2-ethylazepane is sourced from PubChem (CID 79116804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).