3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane

C39H84N6 — CID 158753084

IUPAC3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane
SMILESC.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CCCCC1.CCN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H22N2.C10H19N.C9H20N2.C9H19N.CH4/c1-5-11-6-8-12(9-7-11)10(2,3)4;1-10(2,3)11-6-8-4-9(5-8)7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-7-5-4-6-8-10;/h5-9H2,1-4H3;8-9H,4-7H2,1-3H3;5-8H2,1-4H3;4-8H2,1-3H3;1H4
InChIKeyINSMVQJZAZKTRP-UHFFFAOYSA-N
MW637.14 g/mol
LogP7.49
Rot. Bonds1

About 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane

3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane (PubChem CID 158753084) has the molecular formula C39H84N6 and a molecular weight of 637.14 g/mol. Its IUPAC name is 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane.

Molecular Properties

Compound Name3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane
PubChem CID158753084
Molecular FormulaC39H84N6
Molecular Weight637.14 g/mol
Exact Mass636.68
IUPAC Name3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane
SMILESC.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CCCCC1.CCN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C10H22N2.C10H19N.C9H20N2.C9H19N.CH4/c1-5-11-6-8-12(9-7-11)10(2,3)4;1-10(2,3)11-6-8-4-9(5-8)7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-7-5-4-6-8-10;/h5-9H2,1-4H3;8-9H,4-7H2,1-3H3;5-8H2,1-4H3;4-8H2,1-3H3;1H4
InChIKeyINSMVQJZAZKTRP-UHFFFAOYSA-N
XLogP7.49
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.14
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane?
The IUPAC name of 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane (CID 158753084) is 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane.
What is the SMILES notation for 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane?
The canonical SMILES for 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane is C.CC(C)(C)N1CC2CC(C2)C1.CC(C)(C)N1CCCCC1.CCN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane?
The InChIKey is INSMVQJZAZKTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2.C10H19N.C9H20N2.C9H19N.CH4/c1-5-11-6-8-12(9-7-11)10(2,3)4;1-10(2,3)11-6-8-4-9(5-8)7-11;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-7-5-4-6-8-10;/h5-9H2,1-4H3;8-9H,4-7H2,1-3H3;5-8H2,1-4H3;4-8H2,1-3H3;1H4.
What are the key properties of 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane?
3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane has a molecular weight of 637.14 g/mol, XLogP of 7.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-azabicyclo[3.1.1]heptane;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane is sourced from PubChem (CID 158753084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).