1,2,7-trimethylazepane

C9H19N — CID 21051394

IUPAC1,2,7-trimethylazepane
SMILESCC1CCCCC(C)N1C
InChIInChI=1S/C9H19N/c1-8-6-4-5-7-9(2)10(8)3/h8-9H,4-7H2,1-3H3
InChIKeyXWVFVOHYEXHBHQ-UHFFFAOYSA-N
MW141.26 g/mol
LogP2.27
Rot. Bonds

About 1,2,7-trimethylazepane

1,2,7-trimethylazepane (PubChem CID 21051394) has the molecular formula C9H19N and a molecular weight of 141.26 g/mol. Its IUPAC name is 1,2,7-trimethylazepane.

Molecular Properties

Compound Name1,2,7-trimethylazepane
PubChem CID21051394
Molecular FormulaC9H19N
Molecular Weight141.26 g/mol
Exact Mass141.15
IUPAC Name1,2,7-trimethylazepane
SMILESCC1CCCCC(C)N1C
InChIInChI=1S/C9H19N/c1-8-6-4-5-7-9(2)10(8)3/h8-9H,4-7H2,1-3H3
InChIKeyXWVFVOHYEXHBHQ-UHFFFAOYSA-N
XLogP2.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,7-trimethylazepane?
The IUPAC name of 1,2,7-trimethylazepane (CID 21051394) is 1,2,7-trimethylazepane.
What is the SMILES notation for 1,2,7-trimethylazepane?
The canonical SMILES for 1,2,7-trimethylazepane is CC1CCCCC(C)N1C.
What is the InChIKey of 1,2,7-trimethylazepane?
The InChIKey is XWVFVOHYEXHBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N/c1-8-6-4-5-7-9(2)10(8)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1,2,7-trimethylazepane?
1,2,7-trimethylazepane has a molecular weight of 141.26 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-trimethylazepane is sourced from PubChem (CID 21051394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).