1-butyl-2,6-dimethylazepane

C12H25N — CID 126990044

IUPAC1-butyl-2,6-dimethylazepane
SMILESCCCCN1CC(C)CCCC1C
InChIInChI=1S/C12H25N/c1-4-5-9-13-10-11(2)7-6-8-12(13)3/h11-12H,4-10H2,1-3H3
InChIKeyCPLLWIGIKZRUPX-UHFFFAOYSA-N
MW183.34 g/mol
LogP3.30
Rot. Bonds3

About 1-butyl-2,6-dimethylazepane

1-butyl-2,6-dimethylazepane (PubChem CID 126990044) has the molecular formula C12H25N and a molecular weight of 183.34 g/mol. Its IUPAC name is 1-butyl-2,6-dimethylazepane.

Molecular Properties

Compound Name1-butyl-2,6-dimethylazepane
PubChem CID126990044
Molecular FormulaC12H25N
Molecular Weight183.34 g/mol
Exact Mass183.20
IUPAC Name1-butyl-2,6-dimethylazepane
SMILESCCCCN1CC(C)CCCC1C
InChIInChI=1S/C12H25N/c1-4-5-9-13-10-11(2)7-6-8-12(13)3/h11-12H,4-10H2,1-3H3
InChIKeyCPLLWIGIKZRUPX-UHFFFAOYSA-N
XLogP3.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-2,5-dimethylpiperidine
CID 130702123
1-butyl-2-methylpyrrolidine;hydrobromide
CID 174642317
1-(2-methoxyethyl)-2,6-dimethylazepane
CID 126991337
1-butyl-5-methylpiperidine-2-carbaldehyde
CID 174467180
1-heptyl-2-methylaziridine
CID 142378837
(2S,5S)-1-butyl-2,4,5-trimethylpiperazine
CID 121478340
2-[(2R,5R)-2,5-dimethylpiperidin-1-yl]ethanamine
CID 97002391
2-methyl-1-pentylazepane
CID 134994557
1-butyl-3-methylpiperidine;ethane
CID 143349503
1-butyl-7-methyl-3-propyl-1,4-diazepane
CID 64870790
1-butyl-2-methylpiperidine;trifluoro(trifluoromethylsulfanyl)methane
CID 174970526
1-butyl-2-ethylpyrrolidine;1-butyl-2-methylpyrrolidine;2-ethyl-1-propylpyrrolidine;2-methyl-1-propylpyrrolidine
CID 174654202

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,6-dimethylazepane?
The IUPAC name of 1-butyl-2,6-dimethylazepane (CID 126990044) is 1-butyl-2,6-dimethylazepane.
What is the SMILES notation for 1-butyl-2,6-dimethylazepane?
The canonical SMILES for 1-butyl-2,6-dimethylazepane is CCCCN1CC(C)CCCC1C.
What is the InChIKey of 1-butyl-2,6-dimethylazepane?
The InChIKey is CPLLWIGIKZRUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N/c1-4-5-9-13-10-11(2)7-6-8-12(13)3/h11-12H,4-10H2,1-3H3.
What are the key properties of 1-butyl-2,6-dimethylazepane?
1-butyl-2,6-dimethylazepane has a molecular weight of 183.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,6-dimethylazepane is sourced from PubChem (CID 126990044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).