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

C17H30N2 — CID 58358719

IUPAC(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C17H30N2/c18-14-10-15-5-2-6-16(11-14)19(15)17-8-12-3-1-4-13(7-12)9-17/h12-17H,1-11,18H2/t12-,13+,14?,15-,16+,17?
InChIKeyOTWLCJTZFUKOAF-RULRNRJTSA-N
MW262.44 g/mol
LogP3.30
Rot. Bonds1

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

(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 58358719) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is (1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID58358719
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine
SMILESNC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2
InChIInChI=1S/C17H30N2/c18-14-10-15-5-2-6-16(11-14)19(15)17-8-12-3-1-4-13(7-12)9-17/h12-17H,1-11,18H2/t12-,13+,14?,15-,16+,17?
InChIKeyOTWLCJTZFUKOAF-RULRNRJTSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.30
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)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine (CID 58358719) is (1S,5R)-9-[(1R,5S)-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)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine is NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCC[C@@H](C1)C2.
What is the InChIKey of (1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is OTWLCJTZFUKOAF-RULRNRJTSA-N. The full InChI is InChI=1S/C17H30N2/c18-14-10-15-5-2-6-16(11-14)19(15)17-8-12-3-1-4-13(7-12)9-17/h12-17H,1-11,18H2/t12-,13+,14?,15-,16+,17?.
What are the key properties of (1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-9-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 262.44 g/mol, XLogP of 3.30, 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)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 58358719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).