2-butan-2-yl-1-methylazepane

C11H23N — CID 67742402

IUPAC2-butan-2-yl-1-methylazepane
SMILESCCC(C)C1CCCCCN1C
InChIInChI=1S/C11H23N/c1-4-10(2)11-8-6-5-7-9-12(11)3/h10-11H,4-9H2,1-3H3
InChIKeyIICMFXXZSJAESK-UHFFFAOYSA-N
MW169.31 g/mol
LogP2.91
Rot. Bonds2

About 2-butan-2-yl-1-methylazepane

2-butan-2-yl-1-methylazepane (PubChem CID 67742402) has the molecular formula C11H23N and a molecular weight of 169.31 g/mol. Its IUPAC name is 2-butan-2-yl-1-methylazepane.

Molecular Properties

Compound Name2-butan-2-yl-1-methylazepane
PubChem CID67742402
Molecular FormulaC11H23N
Molecular Weight169.31 g/mol
Exact Mass169.18
IUPAC Name2-butan-2-yl-1-methylazepane
SMILESCCC(C)C1CCCCCN1C
InChIInChI=1S/C11H23N/c1-4-10(2)11-8-6-5-7-9-12(11)3/h10-11H,4-9H2,1-3H3
InChIKeyIICMFXXZSJAESK-UHFFFAOYSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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 2-butan-2-yl-1-methylazepane?
The IUPAC name of 2-butan-2-yl-1-methylazepane (CID 67742402) is 2-butan-2-yl-1-methylazepane.
What is the SMILES notation for 2-butan-2-yl-1-methylazepane?
The canonical SMILES for 2-butan-2-yl-1-methylazepane is CCC(C)C1CCCCCN1C.
What is the InChIKey of 2-butan-2-yl-1-methylazepane?
The InChIKey is IICMFXXZSJAESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N/c1-4-10(2)11-8-6-5-7-9-12(11)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-butan-2-yl-1-methylazepane?
2-butan-2-yl-1-methylazepane has a molecular weight of 169.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-methylazepane is sourced from PubChem (CID 67742402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).