(2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine

C12H21N — CID 178190786

IUPAC(2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine
SMILESCCCN[C@H]1C[C@H]2C3CCC(C3)[C@@H]12
InChIInChI=1S/C12H21N/c1-2-5-13-11-7-10-8-3-4-9(6-8)12(10)11/h8-13H,2-7H2,1H3/t8?,9?,10-,11-,12+/m0/s1
InChIKeyGVLWFAHTHYVRAE-VJROTNAKSA-N
MW179.31 g/mol
LogP2.42
Rot. Bonds3

About (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine

(2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine (PubChem CID 178190786) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine.

Molecular Properties

Compound Name(2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine
PubChem CID178190786
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine
SMILESCCCN[C@H]1C[C@H]2C3CCC(C3)[C@@H]12
InChIInChI=1S/C12H21N/c1-2-5-13-11-7-10-8-3-4-9(6-8)12(10)11/h8-13H,2-7H2,1H3/t8?,9?,10-,11-,12+/m0/s1
InChIKeyGVLWFAHTHYVRAE-VJROTNAKSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine?
The IUPAC name of (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine (CID 178190786) is (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine.
What is the SMILES notation for (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine?
The canonical SMILES for (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine is CCCN[C@H]1C[C@H]2C3CCC(C3)[C@@H]12.
What is the InChIKey of (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine?
The InChIKey is GVLWFAHTHYVRAE-VJROTNAKSA-N. The full InChI is InChI=1S/C12H21N/c1-2-5-13-11-7-10-8-3-4-9(6-8)12(10)11/h8-13H,2-7H2,1H3/t8?,9?,10-,11-,12+/m0/s1.
What are the key properties of (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine?
(2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine has a molecular weight of 179.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-N-propyltricyclo[4.2.1.02,5]nonan-3-amine is sourced from PubChem (CID 178190786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).