3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile

C15H26N2 — CID 113302737

IUPAC3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile
SMILESCCC(CC#N)NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C15H26N2/c1-5-12(7-9-16)17-13-14(2,3)11-6-8-15(13,4)10-11/h11-13,17H,5-8,10H2,1-4H3/t11-,12?,13?,15+/m0/s1
InChIKeyXQQGOGGGWJQLIH-LFUGVXIPSA-N
MW234.39 g/mol
LogP3.48
Rot. Bonds4

About 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile

3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile (PubChem CID 113302737) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile.

Molecular Properties

Compound Name3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile
PubChem CID113302737
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile
SMILESCCC(CC#N)NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C15H26N2/c1-5-12(7-9-16)17-13-14(2,3)11-6-8-15(13,4)10-11/h11-13,17H,5-8,10H2,1-4H3/t11-,12?,13?,15+/m0/s1
InChIKeyXQQGOGGGWJQLIH-LFUGVXIPSA-N
XLogP3.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile?
The IUPAC name of 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile (CID 113302737) is 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile.
What is the SMILES notation for 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile?
The canonical SMILES for 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile is CCC(CC#N)NC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile?
The InChIKey is XQQGOGGGWJQLIH-LFUGVXIPSA-N. The full InChI is InChI=1S/C15H26N2/c1-5-12(7-9-16)17-13-14(2,3)11-6-8-15(13,4)10-11/h11-13,17H,5-8,10H2,1-4H3/t11-,12?,13?,15+/m0/s1.
What are the key properties of 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile?
3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile has a molecular weight of 234.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pentanenitrile is sourced from PubChem (CID 113302737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).