2-tert-butyl-4-methylideneazepane

C11H21N — CID 89299722

IUPAC2-tert-butyl-4-methylideneazepane
SMILESC=C1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C11H21N/c1-9-6-5-7-12-10(8-9)11(2,3)4/h10,12H,1,5-8H2,2-4H3
InChIKeyNMDMQJIPNKDTLH-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.73
Rot. Bonds

About 2-tert-butyl-4-methylideneazepane

2-tert-butyl-4-methylideneazepane (PubChem CID 89299722) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 2-tert-butyl-4-methylideneazepane.

Molecular Properties

Compound Name2-tert-butyl-4-methylideneazepane
PubChem CID89299722
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name2-tert-butyl-4-methylideneazepane
SMILESC=C1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C11H21N/c1-9-6-5-7-12-10(8-9)11(2,3)4/h10,12H,1,5-8H2,2-4H3
InChIKeyNMDMQJIPNKDTLH-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
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 2-tert-butyl-4-methylideneazepane?
The IUPAC name of 2-tert-butyl-4-methylideneazepane (CID 89299722) is 2-tert-butyl-4-methylideneazepane.
What is the SMILES notation for 2-tert-butyl-4-methylideneazepane?
The canonical SMILES for 2-tert-butyl-4-methylideneazepane is C=C1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-methylideneazepane?
The InChIKey is NMDMQJIPNKDTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-9-6-5-7-12-10(8-9)11(2,3)4/h10,12H,1,5-8H2,2-4H3.
What are the key properties of 2-tert-butyl-4-methylideneazepane?
2-tert-butyl-4-methylideneazepane has a molecular weight of 167.30 g/mol, XLogP of 2.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methylideneazepane is sourced from PubChem (CID 89299722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).