1-[2-(3,4-dimethylphenoxy)ethyl]azepane

C16H25NO — CID 82086608

IUPAC1-[2-(3,4-dimethylphenoxy)ethyl]azepane
SMILESCc1ccc(OCCN2CCCCCC2)cc1C
InChIInChI=1S/C16H25NO/c1-14-7-8-16(13-15(14)2)18-12-11-17-9-5-3-4-6-10-17/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyVISBPAMSZVHGJI-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.56
Rot. Bonds4

About 1-[2-(3,4-dimethylphenoxy)ethyl]azepane

1-[2-(3,4-dimethylphenoxy)ethyl]azepane (PubChem CID 82086608) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)ethyl]azepane.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)ethyl]azepane
PubChem CID82086608
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[2-(3,4-dimethylphenoxy)ethyl]azepane
SMILESCc1ccc(OCCN2CCCCCC2)cc1C
InChIInChI=1S/C16H25NO/c1-14-7-8-16(13-15(14)2)18-12-11-17-9-5-3-4-6-10-17/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyVISBPAMSZVHGJI-UHFFFAOYSA-N
XLogP3.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 83134389
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359835
4-[(3,4-dimethylphenoxy)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridin-2-one
CID 58964911
2,2-dimethyl-1-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]propan-1-one
CID 166906888
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 83134569
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]azepane?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)ethyl]azepane (CID 82086608) is 1-[2-(3,4-dimethylphenoxy)ethyl]azepane.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)ethyl]azepane?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)ethyl]azepane is Cc1ccc(OCCN2CCCCCC2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)ethyl]azepane?
The InChIKey is VISBPAMSZVHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-14-7-8-16(13-15(14)2)18-12-11-17-9-5-3-4-6-10-17/h7-8,13H,3-6,9-12H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethylphenoxy)ethyl]azepane?
1-[2-(3,4-dimethylphenoxy)ethyl]azepane has a molecular weight of 247.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)ethyl]azepane is sourced from PubChem (CID 82086608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).