7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine

C11H21N — CID 153336577

IUPAC7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
SMILESCCC1C=CCCC(C(C)C)N1
InChIInChI=1S/C11H21N/c1-4-10-7-5-6-8-11(12-10)9(2)3/h5,7,9-12H,4,6,8H2,1-3H3
InChIKeyMKGXEHMLTUOLNM-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.73
Rot. Bonds2

About 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine

7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 153336577) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
PubChem CID153336577
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine
SMILESCCC1C=CCCC(C(C)C)N1
InChIInChI=1S/C11H21N/c1-4-10-7-5-6-8-11(12-10)9(2)3/h5,7,9-12H,4,6,8H2,1-3H3
InChIKeyMKGXEHMLTUOLNM-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine (CID 153336577) is 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine is CCC1C=CCCC(C(C)C)N1.
What is the InChIKey of 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is MKGXEHMLTUOLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-4-10-7-5-6-8-11(12-10)9(2)3/h5,7,9-12H,4,6,8H2,1-3H3.
What are the key properties of 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine?
7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 167.30 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-propan-2-yl-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 153336577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).