1-[4-(3,4-dimethylphenoxy)butyl]azepane

C18H29NO — CID 2194954

IUPAC1-[4-(3,4-dimethylphenoxy)butyl]azepane
SMILESCc1ccc(OCCCCN2CCCCCC2)cc1C
InChIInChI=1S/C18H29NO/c1-16-9-10-18(15-17(16)2)20-14-8-7-13-19-11-5-3-4-6-12-19/h9-10,15H,3-8,11-14H2,1-2H3
InChIKeyITULABQPRVHGPL-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.34
Rot. Bonds6

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

1-[4-(3,4-dimethylphenoxy)butyl]azepane (PubChem CID 2194954) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenoxy)butyl]azepane.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenoxy)butyl]azepane
PubChem CID2194954
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-[4-(3,4-dimethylphenoxy)butyl]azepane
SMILESCc1ccc(OCCCCN2CCCCCC2)cc1C
InChIInChI=1S/C18H29NO/c1-16-9-10-18(15-17(16)2)20-14-8-7-13-19-11-5-3-4-6-12-19/h9-10,15H,3-8,11-14H2,1-2H3
InChIKeyITULABQPRVHGPL-UHFFFAOYSA-N
XLogP4.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
(2R,6R)-4-[4-(3,4-dimethylphenoxy)butyl]-2,6-dimethylmorpholine
CID 2184552
1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine
CID 2262772
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
3,6-bis(4-piperidin-1-ylbutoxy)acridine
CID 20553482
1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
CID 106672455

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenoxy)butyl]azepane?
The IUPAC name of 1-[4-(3,4-dimethylphenoxy)butyl]azepane (CID 2194954) is 1-[4-(3,4-dimethylphenoxy)butyl]azepane.
What is the SMILES notation for 1-[4-(3,4-dimethylphenoxy)butyl]azepane?
The canonical SMILES for 1-[4-(3,4-dimethylphenoxy)butyl]azepane is Cc1ccc(OCCCCN2CCCCCC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenoxy)butyl]azepane?
The InChIKey is ITULABQPRVHGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-16-9-10-18(15-17(16)2)20-14-8-7-13-19-11-5-3-4-6-12-19/h9-10,15H,3-8,11-14H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethylphenoxy)butyl]azepane?
1-[4-(3,4-dimethylphenoxy)butyl]azepane has a molecular weight of 275.44 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenoxy)butyl]azepane is sourced from PubChem (CID 2194954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).