1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine

C18H35N — CID 20871970

IUPAC1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine
SMILESCCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H35N/c1-8-9-12-19-13-10-11-15(17(2,3)4)16(14-19)18(5,6)7/h8-14H2,1-7H3
InChIKeyAOJJQRKOZKUIGU-UHFFFAOYSA-N
MW265.48 g/mol
LogP5.27
Rot. Bonds3

About 1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine

1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine (PubChem CID 20871970) has the molecular formula C18H35N and a molecular weight of 265.48 g/mol. Its IUPAC name is 1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine
PubChem CID20871970
Molecular FormulaC18H35N
Molecular Weight265.48 g/mol
Exact Mass265.28
IUPAC Name1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine
SMILESCCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C18H35N/c1-8-9-12-19-13-10-11-15(17(2,3)4)16(14-19)18(5,6)7/h8-14H2,1-7H3
InChIKeyAOJJQRKOZKUIGU-UHFFFAOYSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.48
LogP ≤ 55.27
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-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine (CID 20871970) is 1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine is CCCCN1CCCC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine?
The InChIKey is AOJJQRKOZKUIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N/c1-8-9-12-19-13-10-11-15(17(2,3)4)16(14-19)18(5,6)7/h8-14H2,1-7H3.
What are the key properties of 1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine?
1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine has a molecular weight of 265.48 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,6-ditert-butyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 20871970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).