ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane

C17H37N — CID 143027362

IUPACethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane
SMILESCC.CC1CNCCC(C(C)(C)CC(C)(C)C)C1
InChIInChI=1S/C15H31N.C2H6/c1-12-9-13(7-8-16-10-12)15(5,6)11-14(2,3)4;1-2/h12-13,16H,7-11H2,1-6H3;1-2H3
InChIKeyNKKCCUNKHSFIIT-UHFFFAOYSA-N
MW255.49 g/mol
LogP5.11
Rot. Bonds2

About ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane

ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane (PubChem CID 143027362) has the molecular formula C17H37N and a molecular weight of 255.49 g/mol. Its IUPAC name is ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane.

Molecular Properties

Compound Nameethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane
PubChem CID143027362
Molecular FormulaC17H37N
Molecular Weight255.49 g/mol
Exact Mass255.29
IUPAC Nameethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane
SMILESCC.CC1CNCCC(C(C)(C)CC(C)(C)C)C1
InChIInChI=1S/C15H31N.C2H6/c1-12-9-13(7-8-16-10-12)15(5,6)11-14(2,3)4;1-2/h12-13,16H,7-11H2,1-6H3;1-2H3
InChIKeyNKKCCUNKHSFIIT-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1,1-difluoro-3,3-dimethylbutyl)pyrrolidine
CID 115058342
3-tert-butyl-5-methylpiperidine
CID 106778919
2,4,4-trimethylpentan-2-ylcyclopentane
CID 90828490
ethane;methanol;3-methylpyrrolidine
CID 143573656
4-(4-methoxy-2,4-dimethylpentan-2-yl)piperidine
CID 146180746
5-methyl-3-(trifluoromethyl)azepane
CID 176694469
ethane;2-methoxy-2-methylpropane;3-methylpyrrolidine;hydrate
CID 145463326
4-methyl-2-(2,4,4-trimethylpentan-2-yl)azepane
CID 143027382
3-(2-methylheptan-2-yl)pyrrolidine
CID 139502538
(3R)-3-(1,1-difluoroethyl)pyrrolidine
CID 154810011
ethane;(3S)-3-methylpiperidine
CID 144634573
methanethiol;3-methylpyrrolidine;dihydrate
CID 169181440

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane?
The IUPAC name of ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane (CID 143027362) is ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane.
What is the SMILES notation for ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane?
The canonical SMILES for ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane is CC.CC1CNCCC(C(C)(C)CC(C)(C)C)C1.
What is the InChIKey of ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane?
The InChIKey is NKKCCUNKHSFIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N.C2H6/c1-12-9-13(7-8-16-10-12)15(5,6)11-14(2,3)4;1-2/h12-13,16H,7-11H2,1-6H3;1-2H3.
What are the key properties of ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane?
ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane has a molecular weight of 255.49 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-5-(2,4,4-trimethylpentan-2-yl)azepane is sourced from PubChem (CID 143027362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).