1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane

C45H96N4 — CID 159151652

IUPAC1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane
SMILESC.CC(C)C1CCCN(C(C)C)C1.CC(C)C1CCCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1
InChIInChI=1S/C12H25N.2C11H23N.C10H21N.CH4/c1-10(2)12-6-5-8-13(9-7-12)11(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;/h10-12H,5-9H2,1-4H3;2*9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;1H4
InChIKeyKJJIMYYFCVWIGG-UHFFFAOYSA-N
MW693.29 g/mol
LogP11.69
Rot. Bonds8

About 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane

1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane (PubChem CID 159151652) has the molecular formula C45H96N4 and a molecular weight of 693.29 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane.

Molecular Properties

Compound Name1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane
PubChem CID159151652
Molecular FormulaC45H96N4
Molecular Weight693.29 g/mol
Exact Mass692.76
IUPAC Name1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane
SMILESC.CC(C)C1CCCN(C(C)C)C1.CC(C)C1CCCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1
InChIInChI=1S/C12H25N.2C11H23N.C10H21N.CH4/c1-10(2)12-6-5-8-13(9-7-12)11(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;/h10-12H,5-9H2,1-4H3;2*9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;1H4
InChIKeyKJJIMYYFCVWIGG-UHFFFAOYSA-N
XLogP11.69
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.29
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane with MolForge

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Related Compounds

8-Propan-2-yl-3-[5-(4-propan-2-ylpiperidin-1-yl)hexan-2-yl]-8-azabicyclo[3.2.1]octane
CID 132192973
1,2-Dimethylpiperidine;1,3-dimethylpiperidine;ethane;1-methyl-2-propan-2-ylpyrrolidine
CID 143169639
1,3-Di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
CID 144923715
3,8-Dimethyl-8-azabicyclo[3.2.1]octane;1,4-dimethylazepane;1,4-dimethylpiperidine
CID 157148540
1-Ethyl-4-propan-2-ylazepane;1-ethyl-4-propan-2-ylpiperidine;1-ethyl-3-propan-2-ylpyrrolidine
CID 157321670
1-Methyl-4-(2-methylpropyl)piperidine;1-methyl-4-propan-2-ylpiperazine;1-propan-2-ylpyrrolidine
CID 157375211
1,4-Dimethylazepane;1,3-dimethylazetidine;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,3-dimethylpyrrolidine;ethane
CID 157508056
1,3-Di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
CID 157768173
4-Ethyl-1-propan-2-ylazepane;4-ethyl-1-propan-2-ylpiperidine;4-methyl-1-propan-2-ylazepane;4-methyl-1-propan-2-ylpiperidine
CID 157794033
1,4-Di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine
CID 157930992
1-Tert-butylazepane;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;ethane
CID 157965220
1,2-Di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,2-di(propan-2-yl)pyrrolidine
CID 157995094

Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane?
The IUPAC name of 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane (CID 159151652) is 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane.
What is the SMILES notation for 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane?
The canonical SMILES for 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane is C.CC(C)C1CCCN(C(C)C)C1.CC(C)C1CCCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)C1.CC(C)C1CCN(C(C)C)CC1.
What is the InChIKey of 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane?
The InChIKey is KJJIMYYFCVWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N.2C11H23N.C10H21N.CH4/c1-10(2)12-6-5-8-13(9-7-12)11(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4;1-9(2)11-6-5-7-12(8-11)10(3)4;1-8(2)10-5-6-11(7-10)9(3)4;/h10-12H,5-9H2,1-4H3;2*9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;1H4.
What are the key properties of 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane?
1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane has a molecular weight of 693.29 g/mol, XLogP of 11.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)azepane;1,3-di(propan-2-yl)piperidine;1,4-di(propan-2-yl)piperidine;1,3-di(propan-2-yl)pyrrolidine;methane is sourced from PubChem (CID 159151652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).