3-methyl-5-propan-2-yl-3H-azepine

C10H15N — CID 142511588

IUPAC3-methyl-5-propan-2-yl-3H-azepine
SMILESCC1C=NC=CC(C(C)C)=C1
InChIInChI=1S/C10H15N/c1-8(2)10-4-5-11-7-9(3)6-10/h4-9H,1-3H3
InChIKeyDWIPUXCUEVLTRI-UHFFFAOYSA-N
MW149.24 g/mol
LogP2.80
Rot. Bonds1

About 3-methyl-5-propan-2-yl-3H-azepine

3-methyl-5-propan-2-yl-3H-azepine (PubChem CID 142511588) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yl-3H-azepine.

Molecular Properties

Compound Name3-methyl-5-propan-2-yl-3H-azepine
PubChem CID142511588
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name3-methyl-5-propan-2-yl-3H-azepine
SMILESCC1C=NC=CC(C(C)C)=C1
InChIInChI=1S/C10H15N/c1-8(2)10-4-5-11-7-9(3)6-10/h4-9H,1-3H3
InChIKeyDWIPUXCUEVLTRI-UHFFFAOYSA-N
XLogP2.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yl-3H-azepine?
The IUPAC name of 3-methyl-5-propan-2-yl-3H-azepine (CID 142511588) is 3-methyl-5-propan-2-yl-3H-azepine.
What is the SMILES notation for 3-methyl-5-propan-2-yl-3H-azepine?
The canonical SMILES for 3-methyl-5-propan-2-yl-3H-azepine is CC1C=NC=CC(C(C)C)=C1.
What is the InChIKey of 3-methyl-5-propan-2-yl-3H-azepine?
The InChIKey is DWIPUXCUEVLTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-8(2)10-4-5-11-7-9(3)6-10/h4-9H,1-3H3.
What are the key properties of 3-methyl-5-propan-2-yl-3H-azepine?
3-methyl-5-propan-2-yl-3H-azepine has a molecular weight of 149.24 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-yl-3H-azepine is sourced from PubChem (CID 142511588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).