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

C11H20N2O — CID 102732133

IUPAC3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C11H20N2O/c1-9(7-8-12)13(2)10-5-3-4-6-11(10)14/h9-11,14H,3-7H2,1-2H3/t9?,10-,11-/m0/s1
InChIKeyOTSSVRKEPARWQZ-DVRYWGNFSA-N
MW196.29 g/mol
LogP1.52
Rot. Bonds3

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

3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile (PubChem CID 102732133) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile
PubChem CID102732133
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile
SMILESCC(CC#N)N(C)[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C11H20N2O/c1-9(7-8-12)13(2)10-5-3-4-6-11(10)14/h9-11,14H,3-7H2,1-2H3/t9?,10-,11-/m0/s1
InChIKeyOTSSVRKEPARWQZ-DVRYWGNFSA-N
XLogP1.52
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.52
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]butanenitrile?
The IUPAC name of 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile (CID 102732133) is 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile is CC(CC#N)N(C)[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile?
The InChIKey is OTSSVRKEPARWQZ-DVRYWGNFSA-N. The full InChI is InChI=1S/C11H20N2O/c1-9(7-8-12)13(2)10-5-3-4-6-11(10)14/h9-11,14H,3-7H2,1-2H3/t9?,10-,11-/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile?
3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile has a molecular weight of 196.29 g/mol, XLogP of 1.52, 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]butanenitrile is sourced from PubChem (CID 102732133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).