4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol

C12H25NO — CID 91212189

IUPAC4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol
SMILESCCC(C)(C)C1CCNCCC1(C)O
InChIInChI=1S/C12H25NO/c1-5-11(2,3)10-6-8-13-9-7-12(10,4)14/h10,13-14H,5-9H2,1-4H3
InChIKeyBKNNQFUMOYLQBJ-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.17
Rot. Bonds2

About 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol

4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol (PubChem CID 91212189) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol
PubChem CID91212189
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol
SMILESCCC(C)(C)C1CCNCCC1(C)O
InChIInChI=1S/C12H25NO/c1-5-11(2,3)10-6-8-13-9-7-12(10,4)14/h10,13-14H,5-9H2,1-4H3
InChIKeyBKNNQFUMOYLQBJ-UHFFFAOYSA-N
XLogP2.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol?
The IUPAC name of 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol (CID 91212189) is 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol.
What is the SMILES notation for 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol?
The canonical SMILES for 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol is CCC(C)(C)C1CCNCCC1(C)O.
What is the InChIKey of 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol?
The InChIKey is BKNNQFUMOYLQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-5-11(2,3)10-6-8-13-9-7-12(10,4)14/h10,13-14H,5-9H2,1-4H3.
What are the key properties of 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol?
4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol has a molecular weight of 199.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methylbutan-2-yl)azepan-4-ol is sourced from PubChem (CID 91212189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).