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

C11H20N2O — CID 104954562

IUPAC3-[[(1R,2R)-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-/m1/s1
InChIKeyOTSSVRKEPARWQZ-FHZGLPGMSA-N
MW196.29 g/mol
LogP1.52
Rot. Bonds3

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

3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile (PubChem CID 104954562) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile
PubChem CID104954562
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3-[[(1R,2R)-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-/m1/s1
InChIKeyOTSSVRKEPARWQZ-FHZGLPGMSA-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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Related Compounds

3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]butanenitrile
CID 102732133
3-[(2-hydroxycyclopentyl)-methylamino]butanenitrile
CID 63223531
trans-(1S,2S)-2-[methyl(pentan-2-yl)amino]cyclohexan-1-ol
CID 102731911
2-[4-methoxybutan-2-yl(methyl)amino]cyclohexan-1-ol
CID 102636514
trans-(1S,2S)-2-[methyl(propan-2-yl)amino]cyclopentan-1-ol
CID 93346502
3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]-2-methylpropanenitrile
CID 102732026
2-[ethyl(propan-2-yl)amino]cyclohexan-1-ol
CID 60886338
3-[[(1S,2S)-2-hydroxycyclohexyl]-methylamino]propanenitrile
CID 102731792
3-[[(1R,2R)-2-hydroxycyclopentyl]-propan-2-ylamino]propanenitrile
CID 102734577
trans-(1S,2S)-2-[methyl(4-methylsulfanylbutan-2-yl)amino]cyclopentan-1-ol
CID 102734969
trans-(1R,2R)-2-[butan-2-yl(ethyl)amino]cyclohexan-1-ol
CID 102731869
2-[ethyl(propan-2-yl)amino]cyclododecan-1-ol
CID 63470374

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile?
The IUPAC name of 3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile (CID 104954562) is 3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile is CC(CC#N)N(C)[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile?
The InChIKey is OTSSVRKEPARWQZ-FHZGLPGMSA-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-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile?
3-[[(1R,2R)-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-[[(1R,2R)-2-hydroxycyclohexyl]-methylamino]butanenitrile is sourced from PubChem (CID 104954562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).