(2S)-2-amino-3-(oxan-4-yloxy)propanenitrile

C8H14N2O2 — CID 94047569

IUPAC(2S)-2-amino-3-(oxan-4-yloxy)propanenitrile
SMILESN#C[C@H](N)COC1CCOCC1
InChIInChI=1S/C8H14N2O2/c9-5-7(10)6-12-8-1-3-11-4-2-8/h7-8H,1-4,6,10H2/t7-/m0/s1
InChIKeyDXTVLWDKMOWUJA-ZETCQYMHSA-N
MW170.21 g/mol
LogP0.03
Rot. Bonds3

About (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile

(2S)-2-amino-3-(oxan-4-yloxy)propanenitrile (PubChem CID 94047569) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-3-(oxan-4-yloxy)propanenitrile
PubChem CID94047569
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(2S)-2-amino-3-(oxan-4-yloxy)propanenitrile
SMILESN#C[C@H](N)COC1CCOCC1
InChIInChI=1S/C8H14N2O2/c9-5-7(10)6-12-8-1-3-11-4-2-8/h7-8H,1-4,6,10H2/t7-/m0/s1
InChIKeyDXTVLWDKMOWUJA-ZETCQYMHSA-N
XLogP0.03
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(oxolan-3-yloxy)propanenitrile
CID 63556703
2-amino-4-(oxan-4-yloxy)butanenitrile
CID 63055086
2-amino-4-(oxan-4-ylmethoxy)butanenitrile
CID 63055278
4-(2,2-diethoxyethoxy)oxane
CID 63627894
1-(4-methylphenyl)-2-(oxan-4-yloxy)ethanamine
CID 61287973
2-(cyclopropylamino)-3-(oxolan-3-yloxy)propanenitrile
CID 63557093
4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile
CID 63055085
N'-hydroxy-2-methyl-3-(oxan-4-yloxy)propanimidamide
CID 114987791
2-(oxan-4-yloxy)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 107523475
1,1-diethoxy-3-(oxan-4-yloxy)propan-2-ol
CID 164530106
(2R)-2-amino-3-methoxypropanenitrile
CID 94047442
4-(oxan-4-yloxymethyl)benzonitrile
CID 55139138

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile?
The IUPAC name of (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile (CID 94047569) is (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile.
What is the SMILES notation for (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile?
The canonical SMILES for (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile is N#C[C@H](N)COC1CCOCC1.
What is the InChIKey of (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile?
The InChIKey is DXTVLWDKMOWUJA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14N2O2/c9-5-7(10)6-12-8-1-3-11-4-2-8/h7-8H,1-4,6,10H2/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile?
(2S)-2-amino-3-(oxan-4-yloxy)propanenitrile has a molecular weight of 170.21 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(oxan-4-yloxy)propanenitrile is sourced from PubChem (CID 94047569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).