(2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile

C16H22N2 — CID 21026564

IUPAC(2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile
SMILESC=CCC(C)(C)[C@H](C#N)N[C@H](C)c1ccccc1
InChIInChI=1S/C16H22N2/c1-5-11-16(3,4)15(12-17)18-13(2)14-9-7-6-8-10-14/h5-10,13,15,18H,1,11H2,2-4H3/t13-,15+/m1/s1
InChIKeyLWHGKZLTEZOZKY-HIFRSBDPSA-N
MW242.37 g/mol
LogP3.83
Rot. Bonds6

About (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile

(2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile (PubChem CID 21026564) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile
PubChem CID21026564
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name(2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile
SMILESC=CCC(C)(C)[C@H](C#N)N[C@H](C)c1ccccc1
InChIInChI=1S/C16H22N2/c1-5-11-16(3,4)15(12-17)18-13(2)14-9-7-6-8-10-14/h5-10,13,15,18H,1,11H2,2-4H3/t13-,15+/m1/s1
InChIKeyLWHGKZLTEZOZKY-HIFRSBDPSA-N
XLogP3.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile?
The IUPAC name of (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile (CID 21026564) is (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile.
What is the SMILES notation for (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile?
The canonical SMILES for (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile is C=CCC(C)(C)[C@H](C#N)N[C@H](C)c1ccccc1.
What is the InChIKey of (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile?
The InChIKey is LWHGKZLTEZOZKY-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H22N2/c1-5-11-16(3,4)15(12-17)18-13(2)14-9-7-6-8-10-14/h5-10,13,15,18H,1,11H2,2-4H3/t13-,15+/m1/s1.
What are the key properties of (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile?
(2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile has a molecular weight of 242.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-[[(1R)-1-phenylethyl]amino]hex-5-enenitrile is sourced from PubChem (CID 21026564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).