4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine

C15H20ClNO — CID 82304319

IUPAC4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESCCOc1cc(C)c(C2=CCCNCC2)cc1Cl
InChIInChI=1S/C15H20ClNO/c1-3-18-15-9-11(2)13(10-14(15)16)12-5-4-7-17-8-6-12/h5,9-10,17H,3-4,6-8H2,1-2H3
InChIKeyJFPNZXFSUKXEAY-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.81
Rot. Bonds3

About 4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine

4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 82304319) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
PubChem CID82304319
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESCCOc1cc(C)c(C2=CCCNCC2)cc1Cl
InChIInChI=1S/C15H20ClNO/c1-3-18-15-9-11(2)13(10-14(15)16)12-5-4-7-17-8-6-12/h5,9-10,17H,3-4,6-8H2,1-2H3
InChIKeyJFPNZXFSUKXEAY-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]piperazine
CID 82305365
4-(5-chloro-4-ethoxy-2-methylphenyl)azepane
CID 82304982
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
3-(5-chloro-4-ethoxy-2-methylphenyl)-5-methyl-1H-pyrazol-4-amine
CID 82486859
2-(5-chloro-4-ethoxy-2-methylphenyl)pyrimidin-5-amine
CID 82303511
5-chloro-4-ethoxy-2-methylphenol
CID 82490779
[5-(5-chloro-4-ethoxy-2-methylphenyl)-1H-imidazol-2-yl]methanamine
CID 82304282
5-(5-chloro-4-ethoxy-2-methylphenyl)-1,2-oxazol-3-amine
CID 82481596
4-(5-chloro-4-ethoxy-2-methylphenyl)-6-methyl-1,3,5-triazin-2-amine
CID 98022071
5-chloro-4-ethoxy-2-methylbenzenesulfinic acid
CID 82476073
[5-(5-chloro-4-ethoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 82487457
1-chloro-2-ethoxy-4-methoxy-5-methylbenzene
CID 71068382

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine (CID 82304319) is 4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine is CCOc1cc(C)c(C2=CCCNCC2)cc1Cl.
What is the InChIKey of 4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is JFPNZXFSUKXEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-3-18-15-9-11(2)13(10-14(15)16)12-5-4-7-17-8-6-12/h5,9-10,17H,3-4,6-8H2,1-2H3.
What are the key properties of 4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine?
4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 265.78 g/mol, XLogP of 3.81, 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)-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 82304319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).