3,3,5-trimethyl-7-(2-methylbutyl)azepine

C14H23N — CID 90980602

IUPAC3,3,5-trimethyl-7-(2-methylbutyl)azepine
SMILESCCC(C)CC1=CC(C)=CC(C)(C)C=N1
InChIInChI=1S/C14H23N/c1-6-11(2)7-13-8-12(3)9-14(4,5)10-15-13/h8-11H,6-7H2,1-5H3
InChIKeyBKJUTVHABSGOPN-UHFFFAOYSA-N
MW205.34 g/mol
LogP4.36
Rot. Bonds3

About 3,3,5-trimethyl-7-(2-methylbutyl)azepine

3,3,5-trimethyl-7-(2-methylbutyl)azepine (PubChem CID 90980602) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 3,3,5-trimethyl-7-(2-methylbutyl)azepine.

Molecular Properties

Compound Name3,3,5-trimethyl-7-(2-methylbutyl)azepine
PubChem CID90980602
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name3,3,5-trimethyl-7-(2-methylbutyl)azepine
SMILESCCC(C)CC1=CC(C)=CC(C)(C)C=N1
InChIInChI=1S/C14H23N/c1-6-11(2)7-13-8-12(3)9-14(4,5)10-15-13/h8-11H,6-7H2,1-5H3
InChIKeyBKJUTVHABSGOPN-UHFFFAOYSA-N
XLogP4.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-7-(2-methylbutyl)azepine?
The IUPAC name of 3,3,5-trimethyl-7-(2-methylbutyl)azepine (CID 90980602) is 3,3,5-trimethyl-7-(2-methylbutyl)azepine.
What is the SMILES notation for 3,3,5-trimethyl-7-(2-methylbutyl)azepine?
The canonical SMILES for 3,3,5-trimethyl-7-(2-methylbutyl)azepine is CCC(C)CC1=CC(C)=CC(C)(C)C=N1.
What is the InChIKey of 3,3,5-trimethyl-7-(2-methylbutyl)azepine?
The InChIKey is BKJUTVHABSGOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-6-11(2)7-13-8-12(3)9-14(4,5)10-15-13/h8-11H,6-7H2,1-5H3.
What are the key properties of 3,3,5-trimethyl-7-(2-methylbutyl)azepine?
3,3,5-trimethyl-7-(2-methylbutyl)azepine has a molecular weight of 205.34 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-7-(2-methylbutyl)azepine is sourced from PubChem (CID 90980602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).