4-(4-methylpentoxy)azepane

C12H25NO — CID 63904463

IUPAC4-(4-methylpentoxy)azepane
SMILESCC(C)CCCOC1CCCNCC1
InChIInChI=1S/C12H25NO/c1-11(2)5-4-10-14-12-6-3-8-13-9-7-12/h11-13H,3-10H2,1-2H3
InChIKeyKMYQDRWFJYRMCU-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.58
Rot. Bonds5

About 4-(4-methylpentoxy)azepane

4-(4-methylpentoxy)azepane (PubChem CID 63904463) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-(4-methylpentoxy)azepane.

Molecular Properties

Compound Name4-(4-methylpentoxy)azepane
PubChem CID63904463
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name4-(4-methylpentoxy)azepane
SMILESCC(C)CCCOC1CCCNCC1
InChIInChI=1S/C12H25NO/c1-11(2)5-4-10-14-12-6-3-8-13-9-7-12/h11-13H,3-10H2,1-2H3
InChIKeyKMYQDRWFJYRMCU-UHFFFAOYSA-N
XLogP2.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(4-methylpentoxy)pyrrolidine
CID 115460364
6-methylheptoxycyclohexane
CID 66984925
2-[(4R)-azepan-4-yl]oxyethanamine;ethane
CID 144754813
4-(2-fluoroethoxy)azepane
CID 84651254
4-[2-(3-methoxypropoxy)ethoxy]azepane
CID 103175847
N,2-dimethyl-N-(3-piperidin-4-yloxypropyl)propan-1-amine
CID 63905483
3-(6-methylheptoxy)azetidine
CID 165499663
4-pentoxypiperidine
CID 43167830
4-(3-methoxy-3-methylbutoxy)azepane
CID 106668192
3-methoxy-1-(3-piperidin-4-yloxypropyl)piperidine
CID 102963853
3-methyl-N-(3-piperidin-4-yloxypropyl)-2-propan-2-ylbutan-1-amine
CID 102913624
4-(6-methylheptyl)azonane
CID 18957808

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpentoxy)azepane?
The IUPAC name of 4-(4-methylpentoxy)azepane (CID 63904463) is 4-(4-methylpentoxy)azepane.
What is the SMILES notation for 4-(4-methylpentoxy)azepane?
The canonical SMILES for 4-(4-methylpentoxy)azepane is CC(C)CCCOC1CCCNCC1.
What is the InChIKey of 4-(4-methylpentoxy)azepane?
The InChIKey is KMYQDRWFJYRMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-11(2)5-4-10-14-12-6-3-8-13-9-7-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 4-(4-methylpentoxy)azepane?
4-(4-methylpentoxy)azepane has a molecular weight of 199.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpentoxy)azepane is sourced from PubChem (CID 63904463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).