1-tert-butyl-3-methylazepane

C11H23N — CID 20745757

IUPAC1-tert-butyl-3-methylazepane
SMILESCC1CCCCN(C(C)(C)C)C1
InChIInChI=1S/C11H23N/c1-10-7-5-6-8-12(9-10)11(2,3)4/h10H,5-9H2,1-4H3
InChIKeyQZDCAMCCCISWCF-UHFFFAOYSA-N
MW169.31 g/mol
LogP2.91
Rot. Bonds

About 1-tert-butyl-3-methylazepane

1-tert-butyl-3-methylazepane (PubChem CID 20745757) has the molecular formula C11H23N and a molecular weight of 169.31 g/mol. Its IUPAC name is 1-tert-butyl-3-methylazepane.

Molecular Properties

Compound Name1-tert-butyl-3-methylazepane
PubChem CID20745757
Molecular FormulaC11H23N
Molecular Weight169.31 g/mol
Exact Mass169.18
IUPAC Name1-tert-butyl-3-methylazepane
SMILESCC1CCCCN(C(C)(C)C)C1
InChIInChI=1S/C11H23N/c1-10-7-5-6-8-12(9-10)11(2,3)4/h10H,5-9H2,1-4H3
InChIKeyQZDCAMCCCISWCF-UHFFFAOYSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylazepane?
The IUPAC name of 1-tert-butyl-3-methylazepane (CID 20745757) is 1-tert-butyl-3-methylazepane.
What is the SMILES notation for 1-tert-butyl-3-methylazepane?
The canonical SMILES for 1-tert-butyl-3-methylazepane is CC1CCCCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-methylazepane?
The InChIKey is QZDCAMCCCISWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N/c1-10-7-5-6-8-12(9-10)11(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of 1-tert-butyl-3-methylazepane?
1-tert-butyl-3-methylazepane has a molecular weight of 169.31 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylazepane is sourced from PubChem (CID 20745757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).