ethane;4-methyl-2-propan-2-yl-3H-azepine

C12H21N — CID 145127326

IUPACethane;4-methyl-2-propan-2-yl-3H-azepine
SMILESCC.CC1=CC=CN=C(C(C)C)C1
InChIInChI=1S/C10H15N.C2H6/c1-8(2)10-7-9(3)5-4-6-11-10;1-2/h4-6,8H,7H2,1-3H3;1-2H3
InChIKeyUACPCTRRRHQMAK-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.97
Rot. Bonds1

About ethane;4-methyl-2-propan-2-yl-3H-azepine

ethane;4-methyl-2-propan-2-yl-3H-azepine (PubChem CID 145127326) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is ethane;4-methyl-2-propan-2-yl-3H-azepine.

Molecular Properties

Compound Nameethane;4-methyl-2-propan-2-yl-3H-azepine
PubChem CID145127326
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Nameethane;4-methyl-2-propan-2-yl-3H-azepine
SMILESCC.CC1=CC=CN=C(C(C)C)C1
InChIInChI=1S/C10H15N.C2H6/c1-8(2)10-7-9(3)5-4-6-11-10;1-2/h4-6,8H,7H2,1-3H3;1-2H3
InChIKeyUACPCTRRRHQMAK-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-2-propan-2-yl-3H-azepine?
The IUPAC name of ethane;4-methyl-2-propan-2-yl-3H-azepine (CID 145127326) is ethane;4-methyl-2-propan-2-yl-3H-azepine.
What is the SMILES notation for ethane;4-methyl-2-propan-2-yl-3H-azepine?
The canonical SMILES for ethane;4-methyl-2-propan-2-yl-3H-azepine is CC.CC1=CC=CN=C(C(C)C)C1.
What is the InChIKey of ethane;4-methyl-2-propan-2-yl-3H-azepine?
The InChIKey is UACPCTRRRHQMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C2H6/c1-8(2)10-7-9(3)5-4-6-11-10;1-2/h4-6,8H,7H2,1-3H3;1-2H3.
What are the key properties of ethane;4-methyl-2-propan-2-yl-3H-azepine?
ethane;4-methyl-2-propan-2-yl-3H-azepine has a molecular weight of 179.31 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2-propan-2-yl-3H-azepine is sourced from PubChem (CID 145127326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).