7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine

C11H19N — CID 174355010

IUPAC7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine
SMILESCC1=NCCC(CC(C)C)C=C1
InChIInChI=1S/C11H19N/c1-9(2)8-11-5-4-10(3)12-7-6-11/h4-5,9,11H,6-8H2,1-3H3
InChIKeyQYTWXVBGSFKFMM-UHFFFAOYSA-N
MW165.28 g/mol
LogP3.07
Rot. Bonds2

About 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine

7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine (PubChem CID 174355010) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine
PubChem CID174355010
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine
SMILESCC1=NCCC(CC(C)C)C=C1
InChIInChI=1S/C11H19N/c1-9(2)8-11-5-4-10(3)12-7-6-11/h4-5,9,11H,6-8H2,1-3H3
InChIKeyQYTWXVBGSFKFMM-UHFFFAOYSA-N
XLogP3.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine?
The IUPAC name of 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine (CID 174355010) is 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine.
What is the SMILES notation for 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine?
The canonical SMILES for 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine is CC1=NCCC(CC(C)C)C=C1.
What is the InChIKey of 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine?
The InChIKey is QYTWXVBGSFKFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-9(2)8-11-5-4-10(3)12-7-6-11/h4-5,9,11H,6-8H2,1-3H3.
What are the key properties of 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine?
7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine has a molecular weight of 165.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(2-methylpropyl)-3,4-dihydro-2H-azepine is sourced from PubChem (CID 174355010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).