1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine

C11H21N — CID 58107882

IUPAC1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine
SMILESCC1C=CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H21N/c1-10-6-5-8-12(9-7-10)11(2,3)4/h5-6,10H,7-9H2,1-4H3
InChIKeyVKZIWGZBCPNNIX-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.68
Rot. Bonds

About 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine

1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 58107882) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine
PubChem CID58107882
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine
SMILESCC1C=CCN(C(C)(C)C)CC1
InChIInChI=1S/C11H21N/c1-10-6-5-8-12(9-7-10)11(2,3)4/h5-6,10H,7-9H2,1-4H3
InChIKeyVKZIWGZBCPNNIX-UHFFFAOYSA-N
XLogP2.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
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 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine (CID 58107882) is 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine is CC1C=CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is VKZIWGZBCPNNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-10-6-5-8-12(9-7-10)11(2,3)4/h5-6,10H,7-9H2,1-4H3.
What are the key properties of 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine?
1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 167.30 g/mol, XLogP of 2.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 58107882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).