4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane

C15H31N — CID 143027382

IUPAC4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane
SMILESCC1CCCNC(C(C)(C)CC(C)(C)C)C1
InChIInChI=1S/C15H31N/c1-12-8-7-9-16-13(10-12)15(5,6)11-14(2,3)4/h12-13,16H,7-11H2,1-6H3
InChIKeySYKYPZGRLIWPJT-UHFFFAOYSA-N
MW225.42 g/mol
LogP4.23
Rot. Bonds2

About 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane

4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane (PubChem CID 143027382) has the molecular formula C15H31N and a molecular weight of 225.42 g/mol. Its IUPAC name is 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane.

Molecular Properties

Compound Name4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane
PubChem CID143027382
Molecular FormulaC15H31N
Molecular Weight225.42 g/mol
Exact Mass225.25
IUPAC Name4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane
SMILESCC1CCCNC(C(C)(C)CC(C)(C)C)C1
InChIInChI=1S/C15H31N/c1-12-8-7-9-16-13(10-12)15(5,6)11-14(2,3)4/h12-13,16H,7-11H2,1-6H3
InChIKeySYKYPZGRLIWPJT-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,4-dimethyl-2-pyrrolidin-2-ylpentan-2-ol
CID 130920740
2,2,4-trimethyl-4-pyrrolidin-2-ylpentanal
CID 166485650
2-(2-fluoropropan-2-yl)-4-methylpiperidine
CID 171096170
2-tert-butylpyrrolidine;methane
CID 174978961
1-chloro-1-pyrrolidin-2-ylethanol
CID 126542181
(2S)-4-methyl-2-(trifluoromethyl)piperidine
CID 161454628
ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane
CID 143027362
2-[(2R)-pyrrolidin-2-yl]propan-2-ol
CID 12732175
2-(2-methylbutan-2-yl)piperidine
CID 118553273
2-(2-fluoro-3-methylpentan-2-yl)pyrrolidine
CID 131015142
2,4,4-trimethylpentan-2-ylcyclopentane
CID 90828490
2-(2-methylbutan-2-yl)azepane
CID 62677449

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane?
The IUPAC name of 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane (CID 143027382) is 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane.
What is the SMILES notation for 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane?
The canonical SMILES for 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane is CC1CCCNC(C(C)(C)CC(C)(C)C)C1.
What is the InChIKey of 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane?
The InChIKey is SYKYPZGRLIWPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N/c1-12-8-7-9-16-13(10-12)15(5,6)11-14(2,3)4/h12-13,16H,7-11H2,1-6H3.
What are the key properties of 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane?
4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane has a molecular weight of 225.42 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane is sourced from PubChem (CID 143027382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).