2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane

C29H56N4 — CID 162190124

IUPAC2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C2CCC1CC2.CC(C)(C)N1CC2CC1CN2.CC(C)(C)N1CC2CCC1C2
InChIInChI=1S/2C10H19N.C9H18N2/c1-10(2,3)11-7-8-4-5-9(11)6-8;1-10(2,3)11-8-4-5-9(11)7-6-8;1-9(2,3)11-6-7-4-8(11)5-10-7/h2*8-9H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3
InChIKeyZQEMMKFKHGOJON-UHFFFAOYSA-N
MW460.80 g/mol
LogP5.51
Rot. Bonds

About 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane

2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 162190124) has the molecular formula C29H56N4 and a molecular weight of 460.80 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID162190124
Molecular FormulaC29H56N4
Molecular Weight460.80 g/mol
Exact Mass460.45
IUPAC Name2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C2CCC1CC2.CC(C)(C)N1CC2CC1CN2.CC(C)(C)N1CC2CCC1C2
InChIInChI=1S/2C10H19N.C9H18N2/c1-10(2,3)11-7-8-4-5-9(11)6-8;1-10(2,3)11-8-4-5-9(11)7-6-8;1-9(2,3)11-6-7-4-8(11)5-10-7/h2*8-9H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3
InChIKeyZQEMMKFKHGOJON-UHFFFAOYSA-N
XLogP5.51
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[5-[(2-Methyl-2-azabicyclo[2.2.1]heptan-6-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]-3,8-diazabicyclo[3.2.1]octane
CID 155013470
(1S,4R)-2-tert-butyl-2-azabicyclo[2.2.1]heptane;(1S,4S)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane
CID 160092627
2-Propan-2-yl-2-azabicyclo[2.2.1]heptane;2-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 160580287
1-(cyclohexylmethyl)-4-(3-methylbutyl)piperazine;2-(3-methylbutyl)pyrrolidine;1-(3-methylbutyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine;2-methylheptane;2-methylhexane;1-methyl-4-(3-methylbutyl)piperazine;2-methyl-1-(3-methylbutyl)pyrrolidine;3-methyl-1-(3-methylbutyl)pyrrolidine;2-methyloctane;1-(4-methylpentyl)piperazine;1-(4-methylpentyl)pyrrolidine;N,N,5-trimethylhexan-1-amine
CID 167627295

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane (CID 162190124) is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)N1C2CCC1CC2.CC(C)(C)N1CC2CC1CN2.CC(C)(C)N1CC2CCC1C2.
What is the InChIKey of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is ZQEMMKFKHGOJON-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19N.C9H18N2/c1-10(2,3)11-7-8-4-5-9(11)6-8;1-10(2,3)11-8-4-5-9(11)7-6-8;1-9(2,3)11-6-7-4-8(11)5-10-7/h2*8-9H,4-7H2,1-3H3;7-8,10H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane?
2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 460.80 g/mol, XLogP of 5.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;7-tert-butyl-7-azabicyclo[2.2.1]heptane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 162190124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).