3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine

C10H17N — CID 167231697

IUPAC3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCC1C=NC(C(C)C)=CCC1
InChIInChI=1S/C10H17N/c1-8(2)10-6-4-5-9(3)7-11-10/h6-9H,4-5H2,1-3H3
InChIKeyDYJNUPZZCWNHIR-UHFFFAOYSA-N
MW151.25 g/mol
LogP3.03
Rot. Bonds1

About 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine

3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine (PubChem CID 167231697) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine
PubChem CID167231697
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine
SMILESCC1C=NC(C(C)C)=CCC1
InChIInChI=1S/C10H17N/c1-8(2)10-6-4-5-9(3)7-11-10/h6-9H,4-5H2,1-3H3
InChIKeyDYJNUPZZCWNHIR-UHFFFAOYSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine?
The IUPAC name of 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine (CID 167231697) is 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine.
What is the SMILES notation for 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine?
The canonical SMILES for 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine is CC1C=NC(C(C)C)=CCC1.
What is the InChIKey of 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine?
The InChIKey is DYJNUPZZCWNHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-8(2)10-6-4-5-9(3)7-11-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine?
3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine has a molecular weight of 151.25 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 167231697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).