1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine

C21H40N4 — CID 167258014

IUPAC1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)N1C2CCC1(C13CCC(CC(CN)C1)N3C(C)C)CC(N)C2
InChIInChI=1S/C21H40N4/c1-14(2)24-18-5-7-20(24,11-16(9-18)13-22)21-8-6-19(10-17(23)12-21)25(21)15(3)4/h14-19H,5-13,22-23H2,1-4H3
InChIKeyFKGBIOIROXKRLI-UHFFFAOYSA-N
MW348.58 g/mol
LogP2.70
Rot. Bonds4

About 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine

1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 167258014) has the molecular formula C21H40N4 and a molecular weight of 348.58 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID167258014
Molecular FormulaC21H40N4
Molecular Weight348.58 g/mol
Exact Mass348.33
IUPAC Name1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCC(C)N1C2CCC1(C13CCC(CC(CN)C1)N3C(C)C)CC(N)C2
InChIInChI=1S/C21H40N4/c1-14(2)24-18-5-7-20(24,11-16(9-18)13-22)21-8-6-19(10-17(23)12-21)25(21)15(3)4/h14-19H,5-13,22-23H2,1-4H3
InChIKeyFKGBIOIROXKRLI-UHFFFAOYSA-N
XLogP2.70
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine (CID 167258014) is 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine is CC(C)N1C2CCC1(C13CCC(CC(CN)C1)N3C(C)C)CC(N)C2.
What is the InChIKey of 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is FKGBIOIROXKRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4/c1-14(2)24-18-5-7-20(24,11-16(9-18)13-22)21-8-6-19(10-17(23)12-21)25(21)15(3)4/h14-19H,5-13,22-23H2,1-4H3.
What are the key properties of 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine?
1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 348.58 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-8-propan-2-yl-8-azabicyclo[3.2.1]octan-1-yl]-8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 167258014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).