1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane

C14H20Cl2N2 — CID 83931363

IUPAC1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane
SMILESClc1ccc(Cl)c(CCCN2CCCNCC2)c1
InChIInChI=1S/C14H20Cl2N2/c15-13-4-5-14(16)12(11-13)3-1-8-18-9-2-6-17-7-10-18/h4-5,11,17H,1-3,6-10H2
InChIKeyXTMMHXNNIPCHHI-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.22
Rot. Bonds4

About 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane

1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane (PubChem CID 83931363) has the molecular formula C14H20Cl2N2 and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane
PubChem CID83931363
Molecular FormulaC14H20Cl2N2
Molecular Weight287.23 g/mol
Exact Mass286.10
IUPAC Name1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane
SMILESClc1ccc(Cl)c(CCCN2CCCNCC2)c1
InChIInChI=1S/C14H20Cl2N2/c15-13-4-5-14(16)12(11-13)3-1-8-18-9-2-6-17-7-10-18/h4-5,11,17H,1-3,6-10H2
InChIKeyXTMMHXNNIPCHHI-UHFFFAOYSA-N
XLogP3.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(3,5-dichlorophenyl)propyl]-1,4-diazepane
CID 83924808
1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane
CID 95474151
1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
1-[4-(5-chloro-2-ethoxyphenyl)butyl]piperazine
CID 83933258
1-[2-(2-chloro-5-fluorophenyl)ethyl]piperazine
CID 82622203
1-[4-(2,5-dichlorophenoxy)butyl]piperazine
CID 2299434
1-[3-(3-chlorophenyl)propyl]piperazine;dihydrochloride
CID 52984150
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
CID 131880724
1-[3-(2-methyl-5-propan-2-ylphenyl)propyl]-1,4-diazepane
CID 96669887
1-[3-(4-ethoxy-2-ethylphenyl)propyl]-1,4-diazepane
CID 83941684
6,7-dichloro-3-(3-piperazin-1-ylpropyl)-1H-indole
CID 83949063
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane?
The IUPAC name of 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane (CID 83931363) is 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane?
The canonical SMILES for 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane is Clc1ccc(Cl)c(CCCN2CCCNCC2)c1.
What is the InChIKey of 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane?
The InChIKey is XTMMHXNNIPCHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2/c15-13-4-5-14(16)12(11-13)3-1-8-18-9-2-6-17-7-10-18/h4-5,11,17H,1-3,6-10H2.
What are the key properties of 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane?
1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane has a molecular weight of 287.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dichlorophenyl)propyl]-1,4-diazepane is sourced from PubChem (CID 83931363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).