4,5-dimethylazepane

C8H17N — CID 83679426

IUPAC4,5-dimethylazepane
SMILESCC1CCNCCC1C
InChIInChI=1S/C8H17N/c1-7-3-5-9-6-4-8(7)2/h7-9H,3-6H2,1-2H3
InChIKeyBUANXYXZSNTWRO-UHFFFAOYSA-N
MW127.23 g/mol
LogP1.64
Rot. Bonds

About 4,5-dimethylazepane

4,5-dimethylazepane (PubChem CID 83679426) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is 4,5-dimethylazepane.

Molecular Properties

Compound Name4,5-dimethylazepane
PubChem CID83679426
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Name4,5-dimethylazepane
SMILESCC1CCNCCC1C
InChIInChI=1S/C8H17N/c1-7-3-5-9-6-4-8(7)2/h7-9H,3-6H2,1-2H3
InChIKeyBUANXYXZSNTWRO-UHFFFAOYSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylazepane?
The IUPAC name of 4,5-dimethylazepane (CID 83679426) is 4,5-dimethylazepane.
What is the SMILES notation for 4,5-dimethylazepane?
The canonical SMILES for 4,5-dimethylazepane is CC1CCNCCC1C.
What is the InChIKey of 4,5-dimethylazepane?
The InChIKey is BUANXYXZSNTWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N/c1-7-3-5-9-6-4-8(7)2/h7-9H,3-6H2,1-2H3.
What are the key properties of 4,5-dimethylazepane?
4,5-dimethylazepane has a molecular weight of 127.23 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylazepane is sourced from PubChem (CID 83679426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).