2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane

C73H150N8 — CID 158836911

IUPAC2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane
SMILESCC.CC(C)C1=CCN(C(C)(C)C)CC1.CC(C)C1CCN(C(C)(C)C)CC1.CC(C)N1CC2CC1CN2C(C)(C)C.CC(C)N1CC=C(C(C)(C)C)CC1.CC(C)N1CCC(C(C)(C)C)CC1.CC(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C12H24N2.C12H25N.C12H23N.C12H25N.C12H23N.C11H24N2.C2H6/c1-9(2)13-7-11-6-10(13)8-14(11)12(3,4)5;2*1-10(2)13-8-6-11(7-9-13)12(3,4)5;2*1-10(2)11-6-8-13(9-7-11)12(3,4)5;1-10(2)12-6-8-13(9-7-12)11(3,4)5;1-2/h9-11H,6-8H2,1-5H3;10-11H,6-9H2,1-5H3;6,10H,7-9H2,1-5H3;10-11H,6-9H2,1-5H3;6,10H,7-9H2,1-5H3;10H,6-9H2,1-5H3;1-2H3
InChIKeyIXTGGBOBAJCSCA-UHFFFAOYSA-N
MW1140.06 g/mol
LogP17.24
Rot. Bonds6

About 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane

2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane (PubChem CID 158836911) has the molecular formula C73H150N8 and a molecular weight of 1140.06 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane.

Molecular Properties

Compound Name2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane
PubChem CID158836911
Molecular FormulaC73H150N8
Molecular Weight1140.06 g/mol
Exact Mass1139.20
IUPAC Name2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane
SMILESCC.CC(C)C1=CCN(C(C)(C)C)CC1.CC(C)C1CCN(C(C)(C)C)CC1.CC(C)N1CC2CC1CN2C(C)(C)C.CC(C)N1CC=C(C(C)(C)C)CC1.CC(C)N1CCC(C(C)(C)C)CC1.CC(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C12H24N2.C12H25N.C12H23N.C12H25N.C12H23N.C11H24N2.C2H6/c1-9(2)13-7-11-6-10(13)8-14(11)12(3,4)5;2*1-10(2)13-8-6-11(7-9-13)12(3,4)5;2*1-10(2)11-6-8-13(9-7-11)12(3,4)5;1-10(2)12-6-8-13(9-7-12)11(3,4)5;1-2/h9-11H,6-8H2,1-5H3;10-11H,6-9H2,1-5H3;6,10H,7-9H2,1-5H3;10-11H,6-9H2,1-5H3;6,10H,7-9H2,1-5H3;10H,6-9H2,1-5H3;1-2H3
InChIKeyIXTGGBOBAJCSCA-UHFFFAOYSA-N
XLogP17.24
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001140.06
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane?
The IUPAC name of 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane (CID 158836911) is 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane.
What is the SMILES notation for 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane?
The canonical SMILES for 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane is CC.CC(C)C1=CCN(C(C)(C)C)CC1.CC(C)C1CCN(C(C)(C)C)CC1.CC(C)N1CC2CC1CN2C(C)(C)C.CC(C)N1CC=C(C(C)(C)C)CC1.CC(C)N1CCC(C(C)(C)C)CC1.CC(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane?
The InChIKey is IXTGGBOBAJCSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.C12H25N.C12H23N.C12H25N.C12H23N.C11H24N2.C2H6/c1-9(2)13-7-11-6-10(13)8-14(11)12(3,4)5;2*1-10(2)13-8-6-11(7-9-13)12(3,4)5;2*1-10(2)11-6-8-13(9-7-11)12(3,4)5;1-10(2)12-6-8-13(9-7-12)11(3,4)5;1-2/h9-11H,6-8H2,1-5H3;10-11H,6-9H2,1-5H3;6,10H,7-9H2,1-5H3;10-11H,6-9H2,1-5H3;6,10H,7-9H2,1-5H3;10H,6-9H2,1-5H3;1-2H3.
What are the key properties of 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane?
2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane has a molecular weight of 1140.06 g/mol, XLogP of 17.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;4-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-pyridine;1-tert-butyl-4-propan-2-ylpiperazine;1-tert-butyl-4-propan-2-ylpiperidine;4-tert-butyl-1-propan-2-ylpiperidine;ethane is sourced from PubChem (CID 158836911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).