4-(5-chloro-4-ethoxy-2-methylphenyl)azepane

C15H22ClNO — CID 82304982

IUPAC4-(5-chloro-4-ethoxy-2-methylphenyl)azepane
SMILESCCOc1cc(C)c(C2CCCNCC2)cc1Cl
InChIInChI=1S/C15H22ClNO/c1-3-18-15-9-11(2)13(10-14(15)16)12-5-4-7-17-8-6-12/h9-10,12,17H,3-8H2,1-2H3
InChIKeyRGAJHFNPDMPJLC-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.90
Rot. Bonds3

About 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane

4-(5-chloro-4-ethoxy-2-methylphenyl)azepane (PubChem CID 82304982) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane.

Molecular Properties

Compound Name4-(5-chloro-4-ethoxy-2-methylphenyl)azepane
PubChem CID82304982
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name4-(5-chloro-4-ethoxy-2-methylphenyl)azepane
SMILESCCOc1cc(C)c(C2CCCNCC2)cc1Cl
InChIInChI=1S/C15H22ClNO/c1-3-18-15-9-11(2)13(10-14(15)16)12-5-4-7-17-8-6-12/h9-10,12,17H,3-8H2,1-2H3
InChIKeyRGAJHFNPDMPJLC-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-ethoxy-2,5-dimethylphenyl)azepane
CID 82296026
4-(4,5-dichloro-2-methylphenyl)piperidine
CID 84802563
2-chloro-4-methyl-5-piperidin-4-ylphenol
CID 84790670
5-(5-chloro-4-ethoxy-2-methylphenyl)-2-methyl-1,3-oxazolidine
CID 82482427
4-(4-methoxy-2-methylphenyl)azepane
CID 83261173
1-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]piperazine
CID 82305365
4-(4-chloro-2-methoxy-5-methylphenyl)piperidine
CID 83392391
4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
CID 82304319
(5-cyclopropyl-2-ethoxy-4-methylphenyl)methanol;ethane
CID 156749426
4-(5-bromo-2-ethoxy-4-methoxyphenyl)piperidine
CID 117499628
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
4-[(2-chloro-5-methylphenoxy)methyl]piperidine
CID 26191031

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane?
The IUPAC name of 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane (CID 82304982) is 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane.
What is the SMILES notation for 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane?
The canonical SMILES for 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane is CCOc1cc(C)c(C2CCCNCC2)cc1Cl.
What is the InChIKey of 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane?
The InChIKey is RGAJHFNPDMPJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-3-18-15-9-11(2)13(10-14(15)16)12-5-4-7-17-8-6-12/h9-10,12,17H,3-8H2,1-2H3.
What are the key properties of 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane?
4-(5-chloro-4-ethoxy-2-methylphenyl)azepane has a molecular weight of 267.80 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-ethoxy-2-methylphenyl)azepane is sourced from PubChem (CID 82304982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).