1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane

C14H22N2O — CID 43162601

IUPAC1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
SMILESCc1ccc(OCCN2CCCNCC2)cc1
InChIInChI=1S/C14H22N2O/c1-13-3-5-14(6-4-13)17-12-11-16-9-2-7-15-8-10-16/h3-6,15H,2,7-12H2,1H3
InChIKeyLWYGBFATLHVKFN-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.67
Rot. Bonds4

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

1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane (PubChem CID 43162601) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
PubChem CID43162601
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane
SMILESCc1ccc(OCCN2CCCNCC2)cc1
InChIInChI=1S/C14H22N2O/c1-13-3-5-14(6-4-13)17-12-11-16-9-2-7-15-8-10-16/h3-6,15H,2,7-12H2,1H3
InChIKeyLWYGBFATLHVKFN-UHFFFAOYSA-N
XLogP1.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-ethoxyphenoxy)ethyl]-1,4-diazepane
CID 43162465
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
1-(azetidin-3-yl)-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 66203150
1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-[2-(4-methylphenyl)sulfanylethyl]-1,4-diazepane
CID 43162549
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1,4-diazepane
CID 82091513
5-methyl-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 175907010
4-(2-piperazin-1-ylethoxy)benzaldehyde
CID 23009909
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
CID 119906010
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
N,N-dimethyl-2-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]ethanamine
CID 118464703

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane (CID 43162601) is 1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane is Cc1ccc(OCCN2CCCNCC2)cc1.
What is the InChIKey of 1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane?
The InChIKey is LWYGBFATLHVKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-13-3-5-14(6-4-13)17-12-11-16-9-2-7-15-8-10-16/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane?
1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane has a molecular weight of 234.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenoxy)ethyl]-1,4-diazepane is sourced from PubChem (CID 43162601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).