1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine

C10H20N2 — CID 58076631

IUPAC1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine
SMILESCC(C)(C)N1CCC=CC(N)C1
InChIInChI=1S/C10H20N2/c1-10(2,3)12-7-5-4-6-9(11)8-12/h4,6,9H,5,7-8,11H2,1-3H3
InChIKeyOQJGIEJEEYUNHF-UHFFFAOYSA-N
MW168.28 g/mol
LogP1.37
Rot. Bonds

About 1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine

1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine (PubChem CID 58076631) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine.

Molecular Properties

Compound Name1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine
PubChem CID58076631
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Name1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine
SMILESCC(C)(C)N1CCC=CC(N)C1
InChIInChI=1S/C10H20N2/c1-10(2,3)12-7-5-4-6-9(11)8-12/h4,6,9H,5,7-8,11H2,1-3H3
InChIKeyOQJGIEJEEYUNHF-UHFFFAOYSA-N
XLogP1.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-2,3,6,7-tetrahydroazepin-3-amine?
The IUPAC name of 1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine (CID 58076631) is 1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine.
What is the SMILES notation for 1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine?
The canonical SMILES for 1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine is CC(C)(C)N1CCC=CC(N)C1.
What is the InChIKey of 1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine?
The InChIKey is OQJGIEJEEYUNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-10(2,3)12-7-5-4-6-9(11)8-12/h4,6,9H,5,7-8,11H2,1-3H3.
What are the key properties of 1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine?
1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine has a molecular weight of 168.28 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3,6,7-tetrahydroazepin-3-amine is sourced from PubChem (CID 58076631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).