(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine

C18H32N2 — CID 90115493

IUPAC(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(N)C4)C[C@H](C1)C2
InChIInChI=1S/C18H32N2/c1-12-5-13-7-14(6-12)9-18(8-13)20-16-3-2-4-17(20)11-15(19)10-16/h12-18H,2-11,19H2,1H3/t12?,13-,14+,15?,16-,17+,18?
InChIKeyXGBIEPNPCLSPJG-VFIOHOHKSA-N
MW276.47 g/mol
LogP3.55
Rot. Bonds1

About (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine

(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 90115493) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID90115493
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(N)C4)C[C@H](C1)C2
InChIInChI=1S/C18H32N2/c1-12-5-13-7-14(6-12)9-18(8-13)20-16-3-2-4-17(20)11-15(19)10-16/h12-18H,2-11,19H2,1H3/t12?,13-,14+,15?,16-,17+,18?
InChIKeyXGBIEPNPCLSPJG-VFIOHOHKSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 90115493) is (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine is CC1C[C@@H]2CC(N3[C@@H]4CCC[C@H]3CC(N)C4)C[C@H](C1)C2.
What is the InChIKey of (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is XGBIEPNPCLSPJG-VFIOHOHKSA-N. The full InChI is InChI=1S/C18H32N2/c1-12-5-13-7-14(6-12)9-18(8-13)20-16-3-2-4-17(20)11-15(19)10-16/h12-18H,2-11,19H2,1H3/t12?,13-,14+,15?,16-,17+,18?.
What are the key properties of (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 276.47 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 90115493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).