2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine

C14H25N — CID 129305873

IUPAC2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine
SMILESCC1=CCC(C)C(CCC(C)C)C(C)=N1
InChIInChI=1S/C14H25N/c1-10(2)6-9-14-11(3)7-8-12(4)15-13(14)5/h8,10-11,14H,6-7,9H2,1-5H3
InChIKeyBDBQHFSGSRENCP-UHFFFAOYSA-N
MW207.36 g/mol
LogP4.44
Rot. Bonds3

About 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine

2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine (PubChem CID 129305873) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine
PubChem CID129305873
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine
SMILESCC1=CCC(C)C(CCC(C)C)C(C)=N1
InChIInChI=1S/C14H25N/c1-10(2)6-9-14-11(3)7-8-12(4)15-13(14)5/h8,10-11,14H,6-7,9H2,1-5H3
InChIKeyBDBQHFSGSRENCP-UHFFFAOYSA-N
XLogP4.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine?
The IUPAC name of 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine (CID 129305873) is 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine.
What is the SMILES notation for 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine?
The canonical SMILES for 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine is CC1=CCC(C)C(CCC(C)C)C(C)=N1.
What is the InChIKey of 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine?
The InChIKey is BDBQHFSGSRENCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N/c1-10(2)6-9-14-11(3)7-8-12(4)15-13(14)5/h8,10-11,14H,6-7,9H2,1-5H3.
What are the key properties of 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine?
2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine has a molecular weight of 207.36 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-trimethyl-3-(3-methylbutyl)-4,5-dihydro-3H-azepine is sourced from PubChem (CID 129305873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).