2-(4-methoxy-2-methylphenyl)-2-methylazepane

C15H23NO — CID 79118168

IUPAC2-(4-methoxy-2-methylphenyl)-2-methylazepane
SMILESCOc1ccc(C2(C)CCCCCN2)c(C)c1
InChIInChI=1S/C15H23NO/c1-12-11-13(17-3)7-8-14(12)15(2)9-5-4-6-10-16-15/h7-8,11,16H,4-6,9-10H2,1-3H3
InChIKeyPVLPTDDOSOBMKR-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.38
Rot. Bonds2

About 2-(4-methoxy-2-methylphenyl)-2-methylazepane

2-(4-methoxy-2-methylphenyl)-2-methylazepane (PubChem CID 79118168) has the molecular formula C15H23NO and a molecular weight of 233.36 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-2-methylazepane.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-2-methylazepane
PubChem CID79118168
Molecular FormulaC15H23NO
Molecular Weight233.36 g/mol
Exact Mass233.18
IUPAC Name2-(4-methoxy-2-methylphenyl)-2-methylazepane
SMILESCOc1ccc(C2(C)CCCCCN2)c(C)c1
InChIInChI=1S/C15H23NO/c1-12-11-13(17-3)7-8-14(12)15(2)9-5-4-6-10-16-15/h7-8,11,16H,4-6,9-10H2,1-3H3
InChIKeyPVLPTDDOSOBMKR-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)-2-methylazepane?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-2-methylazepane (CID 79118168) is 2-(4-methoxy-2-methylphenyl)-2-methylazepane.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)-2-methylazepane?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-2-methylazepane is COc1ccc(C2(C)CCCCCN2)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-2-methylazepane?
The InChIKey is PVLPTDDOSOBMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-12-11-13(17-3)7-8-14(12)15(2)9-5-4-6-10-16-15/h7-8,11,16H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(4-methoxy-2-methylphenyl)-2-methylazepane?
2-(4-methoxy-2-methylphenyl)-2-methylazepane has a molecular weight of 233.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)-2-methylazepane is sourced from PubChem (CID 79118168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).