2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile

C14H16N2O2 — CID 166444453

IUPAC2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile
SMILESCOC(C[C@@H](c1ccccc1)C(C#N)C#N)OC
InChIInChI=1S/C14H16N2O2/c1-17-14(18-2)8-13(12(9-15)10-16)11-6-4-3-5-7-11/h3-7,12-14H,8H2,1-2H3/t13-/m0/s1
InChIKeyQRPWNPJJWNVBCZ-ZDUSSCGKSA-N
MW244.29 g/mol
LogP2.44
Rot. Bonds6

About 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile

2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile (PubChem CID 166444453) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile
PubChem CID166444453
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile
SMILESCOC(C[C@@H](c1ccccc1)C(C#N)C#N)OC
InChIInChI=1S/C14H16N2O2/c1-17-14(18-2)8-13(12(9-15)10-16)11-6-4-3-5-7-11/h3-7,12-14H,8H2,1-2H3/t13-/m0/s1
InChIKeyQRPWNPJJWNVBCZ-ZDUSSCGKSA-N
XLogP2.44
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile?
The IUPAC name of 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile (CID 166444453) is 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile.
What is the SMILES notation for 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile?
The canonical SMILES for 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile is COC(C[C@@H](c1ccccc1)C(C#N)C#N)OC.
What is the InChIKey of 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile?
The InChIKey is QRPWNPJJWNVBCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-17-14(18-2)8-13(12(9-15)10-16)11-6-4-3-5-7-11/h3-7,12-14H,8H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile?
2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile has a molecular weight of 244.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3,3-dimethoxy-1-phenylpropyl]propanedinitrile is sourced from PubChem (CID 166444453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).