2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile

C14H25N3 — CID 59025453

IUPAC2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile
SMILESCN1CCC(N[C@H]2CCCC[C@@H]2CC#N)CC1
InChIInChI=1S/C14H25N3/c1-17-10-7-13(8-11-17)16-14-5-3-2-4-12(14)6-9-15/h12-14,16H,2-8,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyXIYHRORWMLSTDL-OCCSQVGLSA-N
MW235.37 g/mol
LogP2.14
Rot. Bonds3

About 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile

2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile (PubChem CID 59025453) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile
PubChem CID59025453
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile
SMILESCN1CCC(N[C@H]2CCCC[C@@H]2CC#N)CC1
InChIInChI=1S/C14H25N3/c1-17-10-7-13(8-11-17)16-14-5-3-2-4-12(14)6-9-15/h12-14,16H,2-8,10-11H2,1H3/t12-,14+/m1/s1
InChIKeyXIYHRORWMLSTDL-OCCSQVGLSA-N
XLogP2.14
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile?
The IUPAC name of 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile (CID 59025453) is 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile is CN1CCC(N[C@H]2CCCC[C@@H]2CC#N)CC1.
What is the InChIKey of 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile?
The InChIKey is XIYHRORWMLSTDL-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H25N3/c1-17-10-7-13(8-11-17)16-14-5-3-2-4-12(14)6-9-15/h12-14,16H,2-8,10-11H2,1H3/t12-,14+/m1/s1.
What are the key properties of 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile?
2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile has a molecular weight of 235.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[(1-methylpiperidin-4-yl)amino]cyclohexyl]acetonitrile is sourced from PubChem (CID 59025453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).