4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine

C16H29N — CID 70894676

IUPAC4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
SMILESCCC1=CC(CC(C)CC(C)C)CCN=C1C
InChIInChI=1S/C16H29N/c1-6-16-11-15(7-8-17-14(16)5)10-13(4)9-12(2)3/h11-13,15H,6-10H2,1-5H3
InChIKeyPOXKOXMALBJLBU-UHFFFAOYSA-N
MW235.41 g/mol
LogP4.88
Rot. Bonds5

About 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine

4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine (PubChem CID 70894676) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
PubChem CID70894676
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Name4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
SMILESCCC1=CC(CC(C)CC(C)C)CCN=C1C
InChIInChI=1S/C16H29N/c1-6-16-11-15(7-8-17-14(16)5)10-13(4)9-12(2)3/h11-13,15H,6-10H2,1-5H3
InChIKeyPOXKOXMALBJLBU-UHFFFAOYSA-N
XLogP4.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine?
The IUPAC name of 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine (CID 70894676) is 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine.
What is the SMILES notation for 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine?
The canonical SMILES for 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine is CCC1=CC(CC(C)CC(C)C)CCN=C1C.
What is the InChIKey of 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine?
The InChIKey is POXKOXMALBJLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N/c1-6-16-11-15(7-8-17-14(16)5)10-13(4)9-12(2)3/h11-13,15H,6-10H2,1-5H3.
What are the key properties of 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine?
4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine has a molecular weight of 235.41 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 70894676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).