4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine

C15H21NO2 — CID 82295907

IUPAC4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESCOc1ccc(C2=CCCNCC2)c(OC)c1C
InChIInChI=1S/C15H21NO2/c1-11-14(17-2)7-6-13(15(11)18-3)12-5-4-9-16-10-8-12/h5-7,16H,4,8-10H2,1-3H3
InChIKeyWSBLDLYOCDDMJE-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.78
Rot. Bonds3

About 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine

4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 82295907) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
PubChem CID82295907
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
SMILESCOc1ccc(C2=CCCNCC2)c(OC)c1C
InChIInChI=1S/C15H21NO2/c1-11-14(17-2)7-6-13(15(11)18-3)12-5-4-9-16-10-8-12/h5-7,16H,4,8-10H2,1-3H3
InChIKeyWSBLDLYOCDDMJE-UHFFFAOYSA-N
XLogP2.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxy-3,4-dimethylphenyl)-1,2,3,6-tetrahydropyridine
CID 103434255
4-(3,5-dichloro-2-methoxyphenyl)-2,3,6,7-tetrahydro-1H-azepine
CID 95474833
4-(2,4-dimethoxy-3-methylphenyl)azepane
CID 82297126
4-(2-methoxyphenyl)-1,2,3,6-tetrahydropyridine;hydrochloride
CID 71742594
4-(4-propan-2-yloxyphenyl)-2,3,6,7-tetrahydro-1H-azepine
CID 82289346
4-(5-chloro-4-ethoxy-2-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine
CID 82304319
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
5-(2,4-dimethoxy-3-methylphenyl)-1-methylpyrazole
CID 116869160
[4-(2,4-dimethoxy-3-methylphenyl)-2-methyl-1H-imidazol-5-yl]methanamine
CID 82302244
[5-(2,4-dimethoxy-3-methylphenyl)-1,2-oxazol-3-yl]methanamine
CID 82480208
5-(2,4-dimethoxy-3-methylphenyl)-1H-pyrazole-3-carbonitrile
CID 116858553
5-(2,4-dimethoxy-3-methylphenyl)thiophene-3-carboxylic acid
CID 98021686

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine (CID 82295907) is 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine is COc1ccc(C2=CCCNCC2)c(OC)c1C.
What is the InChIKey of 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is WSBLDLYOCDDMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-14(17-2)7-6-13(15(11)18-3)12-5-4-9-16-10-8-12/h5-7,16H,4,8-10H2,1-3H3.
What are the key properties of 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine?
4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 247.34 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-3-methylphenyl)-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 82295907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).