6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine

C14H17NO — CID 141065853

IUPAC6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine
SMILESCOc1cccc(C2=CN(C)CCC=C2)c1
InChIInChI=1S/C14H17NO/c1-15-9-4-3-6-13(11-15)12-7-5-8-14(10-12)16-2/h3,5-8,10-11H,4,9H2,1-2H3
InChIKeyMVVKUJZQOZFLIR-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.93
Rot. Bonds2

About 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine

6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine (PubChem CID 141065853) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine
PubChem CID141065853
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine
SMILESCOc1cccc(C2=CN(C)CCC=C2)c1
InChIInChI=1S/C14H17NO/c1-15-9-4-3-6-13(11-15)12-7-5-8-14(10-12)16-2/h3,5-8,10-11H,4,9H2,1-2H3
InChIKeyMVVKUJZQOZFLIR-UHFFFAOYSA-N
XLogP2.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine?
The IUPAC name of 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine (CID 141065853) is 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine.
What is the SMILES notation for 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine?
The canonical SMILES for 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine is COc1cccc(C2=CN(C)CCC=C2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine?
The InChIKey is MVVKUJZQOZFLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-15-9-4-3-6-13(11-15)12-7-5-8-14(10-12)16-2/h3,5-8,10-11H,4,9H2,1-2H3.
What are the key properties of 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine?
6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine has a molecular weight of 215.30 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-1-methyl-2,3-dihydroazepine is sourced from PubChem (CID 141065853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).