1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine

C12H21N — CID 89312000

IUPAC1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine
SMILESC=C1C(C)=CCC(C)(C)CN1CC
InChIInChI=1S/C12H21N/c1-6-13-9-12(4,5)8-7-10(2)11(13)3/h7H,3,6,8-9H2,1-2,4-5H3
InChIKeyCOKDVUUHBGRYAL-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.20
Rot. Bonds1

About 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine

1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine (PubChem CID 89312000) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine.

Molecular Properties

Compound Name1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine
PubChem CID89312000
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine
SMILESC=C1C(C)=CCC(C)(C)CN1CC
InChIInChI=1S/C12H21N/c1-6-13-9-12(4,5)8-7-10(2)11(13)3/h7H,3,6,8-9H2,1-2,4-5H3
InChIKeyCOKDVUUHBGRYAL-UHFFFAOYSA-N
XLogP3.20
TPSA3.24 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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine?
The IUPAC name of 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine (CID 89312000) is 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine.
What is the SMILES notation for 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine?
The canonical SMILES for 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine is C=C1C(C)=CCC(C)(C)CN1CC.
What is the InChIKey of 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine?
The InChIKey is COKDVUUHBGRYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-6-13-9-12(4,5)8-7-10(2)11(13)3/h7H,3,6,8-9H2,1-2,4-5H3.
What are the key properties of 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine?
1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine has a molecular weight of 179.31 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3,6-trimethyl-7-methylidene-2,4-dihydroazepine is sourced from PubChem (CID 89312000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).