3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile

C9H16N2O — CID 45088973

IUPAC3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile
SMILESC[C@H]1CN(CCC#N)[C@@H](C)CO1
InChIInChI=1S/C9H16N2O/c1-8-7-12-9(2)6-11(8)5-3-4-10/h8-9H,3,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyKYDHKDVUEMTDMA-IUCAKERBSA-N
MW168.24 g/mol
LogP1.01
Rot. Bonds2

About 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile

3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile (PubChem CID 45088973) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile
PubChem CID45088973
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile
SMILESC[C@H]1CN(CCC#N)[C@@H](C)CO1
InChIInChI=1S/C9H16N2O/c1-8-7-12-9(2)6-11(8)5-3-4-10/h8-9H,3,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyKYDHKDVUEMTDMA-IUCAKERBSA-N
XLogP1.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]acetonitrile
CID 93044958
4-(2-iodoethyl)-2,5-dimethylmorpholine
CID 130977867
3-(2,5-dimethylmorpholin-4-yl)propan-1-ol
CID 43430768
3-(2,5-dimethylmorpholin-4-yl)propanethioamide
CID 43544623
N-[2-(2,5-dimethylmorpholin-4-yl)ethyl]cyclopropanamine
CID 60841046
1-(2,5-dimethylmorpholin-4-yl)-4,4-dimethylpentan-3-ol
CID 62624456
2-amino-2-cyclopropyl-3-(2,5-dimethylmorpholin-4-yl)propanenitrile
CID 63913745
2-amino-4-(2,5-dimethylmorpholin-4-yl)butanamide
CID 63029627
1-[2-(2,5-dimethylmorpholin-4-yl)ethyl]piperidin-4-amine
CID 79327606
2-[2-(2,5-dimethylmorpholin-4-yl)ethyl]cyclopentan-1-amine
CID 79569935
2-amino-3-(2,5-dimethylmorpholin-4-yl)propan-1-ol
CID 64798114
3-[(2S)-2-methyl-1,4-oxazepan-4-yl]propanenitrile
CID 94906828

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile?
The IUPAC name of 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile (CID 45088973) is 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile.
What is the SMILES notation for 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile?
The canonical SMILES for 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile is C[C@H]1CN(CCC#N)[C@@H](C)CO1.
What is the InChIKey of 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile?
The InChIKey is KYDHKDVUEMTDMA-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8-7-12-9(2)6-11(8)5-3-4-10/h8-9H,3,5-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile?
3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-2,5-dimethylmorpholin-4-yl]propanenitrile is sourced from PubChem (CID 45088973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).