3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile

C16H25N — CID 58427769

IUPAC3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile
SMILESN#CCCC1CC2CCCC3CCC[C@H](C1)C32
InChIInChI=1S/C16H25N/c17-9-3-4-12-10-14-7-1-5-13-6-2-8-15(11-12)16(13)14/h12-16H,1-8,10-11H2/t12?,13?,14-,15?,16?/m1/s1
InChIKeyAFOUIGCCYOVUEU-GMOYYMRRSA-N
MW231.38 g/mol
LogP4.53
Rot. Bonds2

About 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile

3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile (PubChem CID 58427769) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile
PubChem CID58427769
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile
SMILESN#CCCC1CC2CCCC3CCC[C@H](C1)C32
InChIInChI=1S/C16H25N/c17-9-3-4-12-10-14-7-1-5-13-6-2-8-15(11-12)16(13)14/h12-16H,1-8,10-11H2/t12?,13?,14-,15?,16?/m1/s1
InChIKeyAFOUIGCCYOVUEU-GMOYYMRRSA-N
XLogP4.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile?
The IUPAC name of 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile (CID 58427769) is 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile.
What is the SMILES notation for 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile?
The canonical SMILES for 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile is N#CCCC1CC2CCCC3CCC[C@H](C1)C32.
What is the InChIKey of 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile?
The InChIKey is AFOUIGCCYOVUEU-GMOYYMRRSA-N. The full InChI is InChI=1S/C16H25N/c17-9-3-4-12-10-14-7-1-5-13-6-2-8-15(11-12)16(13)14/h12-16H,1-8,10-11H2/t12?,13?,14-,15?,16?/m1/s1.
What are the key properties of 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile?
3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile has a molecular weight of 231.38 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR)-2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalen-2-yl]propanenitrile is sourced from PubChem (CID 58427769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).