3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile

C10H18N2O — CID 102731792

IUPAC3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile
SMILESCN(CCC#N)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H18N2O/c1-12(8-4-7-11)9-5-2-3-6-10(9)13/h9-10,13H,2-6,8H2,1H3/t9-,10-/m0/s1
InChIKeyRVDLEYFYVJGPID-UWVGGRQHSA-N
MW182.27 g/mol
LogP1.14
Rot. Bonds3

About 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile

3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile (PubChem CID 102731792) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile
PubChem CID102731792
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile
SMILESCN(CCC#N)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C10H18N2O/c1-12(8-4-7-11)9-5-2-3-6-10(9)13/h9-10,13H,2-6,8H2,1H3/t9-,10-/m0/s1
InChIKeyRVDLEYFYVJGPID-UWVGGRQHSA-N
XLogP1.14
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile (CID 102731792) is 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile is CN(CCC#N)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile?
The InChIKey is RVDLEYFYVJGPID-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H18N2O/c1-12(8-4-7-11)9-5-2-3-6-10(9)13/h9-10,13H,2-6,8H2,1H3/t9-,10-/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile?
3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile has a molecular weight of 182.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile is sourced from PubChem (CID 102731792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).