5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine

C13H17NO — CID 71262155

IUPAC5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESCOc1cccc(C2=CCNCCC2)c1
InChIInChI=1S/C13H17NO/c1-15-13-6-2-4-12(10-13)11-5-3-8-14-9-7-11/h2,4,6-7,10,14H,3,5,8-9H2,1H3
InChIKeyBJJKBHLBWKGZEG-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.46
Rot. Bonds2

About 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine

5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 71262155) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine
PubChem CID71262155
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESCOc1cccc(C2=CCNCCC2)c1
InChIInChI=1S/C13H17NO/c1-15-13-6-2-4-12(10-13)11-5-3-8-14-9-7-11/h2,4,6-7,10,14H,3,5,8-9H2,1H3
InChIKeyBJJKBHLBWKGZEG-UHFFFAOYSA-N
XLogP2.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine (CID 71262155) is 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine is COc1cccc(C2=CCNCCC2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is BJJKBHLBWKGZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-15-13-6-2-4-12(10-13)11-5-3-8-14-9-7-11/h2,4,6-7,10,14H,3,5,8-9H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine?
5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 203.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 71262155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).