1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane

C13H18Cl2N2O — CID 43162548

IUPAC1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane
SMILESClc1cccc(Cl)c1OCCN1CCCNCC1
InChIInChI=1S/C13H18Cl2N2O/c14-11-3-1-4-12(15)13(11)18-10-9-17-7-2-5-16-6-8-17/h1,3-4,16H,2,5-10H2
InChIKeyLFVYEQBOIZSGAG-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.67
Rot. Bonds4

About 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane

1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane (PubChem CID 43162548) has the molecular formula C13H18Cl2N2O and a molecular weight of 289.21 g/mol. Its IUPAC name is 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane
PubChem CID43162548
Molecular FormulaC13H18Cl2N2O
Molecular Weight289.21 g/mol
Exact Mass288.08
IUPAC Name1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane
SMILESClc1cccc(Cl)c1OCCN1CCCNCC1
InChIInChI=1S/C13H18Cl2N2O/c14-11-3-1-4-12(15)13(11)18-10-9-17-7-2-5-16-6-8-17/h1,3-4,16H,2,5-10H2
InChIKeyLFVYEQBOIZSGAG-UHFFFAOYSA-N
XLogP2.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloro-6-prop-2-enylphenoxy)ethyl]piperazine;oxalic acid
CID 2944629
3-chloro-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22442061
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
CID 43162601
1-[2-(4-ethoxyphenoxy)ethyl]-1,4-diazepane
CID 43162465
1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
CID 119906010
1-[2-(2,4,6-trichlorophenoxy)ethyl]piperidine
CID 5336537
1-[2-(2,6-dichlorophenoxy)ethyl]azetidin-3-amine
CID 65249570
1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane
CID 95474151
3,5-dichloro-4-(2-piperidin-1-ylethoxy)aniline
CID 106891018
1-(2-pyrrolidin-1-ylethyl)-1,4-diazepane
CID 2772404
1-[2-[2-(2,6-dichlorophenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 30075930
1-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]ethyl]piperazine
CID 2299248

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane (CID 43162548) is 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane is Clc1cccc(Cl)c1OCCN1CCCNCC1.
What is the InChIKey of 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane?
The InChIKey is LFVYEQBOIZSGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O/c14-11-3-1-4-12(15)13(11)18-10-9-17-7-2-5-16-6-8-17/h1,3-4,16H,2,5-10H2.
What are the key properties of 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane?
1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane has a molecular weight of 289.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dichlorophenoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 43162548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).