2,2-ditert-butylazepane

C14H29N — CID 71287765

IUPAC2,2-ditert-butylazepane
SMILESCC(C)(C)C1(C(C)(C)C)CCCCCN1
InChIInChI=1S/C14H29N/c1-12(2,3)14(13(4,5)6)10-8-7-9-11-15-14/h15H,7-11H2,1-6H3
InChIKeyMQWUTHVONGZHDU-UHFFFAOYSA-N
MW211.39 g/mol
LogP3.98
Rot. Bonds

About 2,2-ditert-butylazepane

2,2-ditert-butylazepane (PubChem CID 71287765) has the molecular formula C14H29N and a molecular weight of 211.39 g/mol. Its IUPAC name is 2,2-ditert-butylazepane.

Molecular Properties

Compound Name2,2-ditert-butylazepane
PubChem CID71287765
Molecular FormulaC14H29N
Molecular Weight211.39 g/mol
Exact Mass211.23
IUPAC Name2,2-ditert-butylazepane
SMILESCC(C)(C)C1(C(C)(C)C)CCCCCN1
InChIInChI=1S/C14H29N/c1-12(2,3)14(13(4,5)6)10-8-7-9-11-15-14/h15H,7-11H2,1-6H3
InChIKeyMQWUTHVONGZHDU-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butylazepane?
The IUPAC name of 2,2-ditert-butylazepane (CID 71287765) is 2,2-ditert-butylazepane.
What is the SMILES notation for 2,2-ditert-butylazepane?
The canonical SMILES for 2,2-ditert-butylazepane is CC(C)(C)C1(C(C)(C)C)CCCCCN1.
What is the InChIKey of 2,2-ditert-butylazepane?
The InChIKey is MQWUTHVONGZHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N/c1-12(2,3)14(13(4,5)6)10-8-7-9-11-15-14/h15H,7-11H2,1-6H3.
What are the key properties of 2,2-ditert-butylazepane?
2,2-ditert-butylazepane has a molecular weight of 211.39 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butylazepane is sourced from PubChem (CID 71287765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).