ethane;3-methyl-3-propan-2-ylazepine

C12H21N — CID 142247076

IUPACethane;3-methyl-3-propan-2-ylazepine
SMILESCC.CC(C)C1(C)C=CC=CN=C1
InChIInChI=1S/C10H15N.C2H6/c1-9(2)10(3)6-4-5-7-11-8-10;1-2/h4-9H,1-3H3;1-2H3
InChIKeyPMCBKHWHCASMIH-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.83
Rot. Bonds1

About ethane;3-methyl-3-propan-2-ylazepine

ethane;3-methyl-3-propan-2-ylazepine (PubChem CID 142247076) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is ethane;3-methyl-3-propan-2-ylazepine.

Molecular Properties

Compound Nameethane;3-methyl-3-propan-2-ylazepine
PubChem CID142247076
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Nameethane;3-methyl-3-propan-2-ylazepine
SMILESCC.CC(C)C1(C)C=CC=CN=C1
InChIInChI=1S/C10H15N.C2H6/c1-9(2)10(3)6-4-5-7-11-8-10;1-2/h4-9H,1-3H3;1-2H3
InChIKeyPMCBKHWHCASMIH-UHFFFAOYSA-N
XLogP3.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-3-propan-2-ylazepine?
The IUPAC name of ethane;3-methyl-3-propan-2-ylazepine (CID 142247076) is ethane;3-methyl-3-propan-2-ylazepine.
What is the SMILES notation for ethane;3-methyl-3-propan-2-ylazepine?
The canonical SMILES for ethane;3-methyl-3-propan-2-ylazepine is CC.CC(C)C1(C)C=CC=CN=C1.
What is the InChIKey of ethane;3-methyl-3-propan-2-ylazepine?
The InChIKey is PMCBKHWHCASMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C2H6/c1-9(2)10(3)6-4-5-7-11-8-10;1-2/h4-9H,1-3H3;1-2H3.
What are the key properties of ethane;3-methyl-3-propan-2-ylazepine?
ethane;3-methyl-3-propan-2-ylazepine has a molecular weight of 179.31 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-3-propan-2-ylazepine is sourced from PubChem (CID 142247076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).