(2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile

C14H18N2O2 — CID 10988591

IUPAC(2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile
SMILESC=CCOCc1ccc(COC[C@H](N)C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-2-7-17-9-12-3-5-13(6-4-12)10-18-11-14(16)8-15/h2-6,14H,1,7,9-11,16H2/t14-/m1/s1
InChIKeyKEYJOGVUBDJOJR-CQSZACIVSA-N
MW246.31 g/mol
LogP1.76
Rot. Bonds8

About (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile

(2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile (PubChem CID 10988591) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile.

Molecular Properties

Compound Name(2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile
PubChem CID10988591
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name(2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile
SMILESC=CCOCc1ccc(COC[C@H](N)C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-2-7-17-9-12-3-5-13(6-4-12)10-18-11-14(16)8-15/h2-6,14H,1,7,9-11,16H2/t14-/m1/s1
InChIKeyKEYJOGVUBDJOJR-CQSZACIVSA-N
XLogP1.76
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile?
The IUPAC name of (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile (CID 10988591) is (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile.
What is the SMILES notation for (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile?
The canonical SMILES for (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile is C=CCOCc1ccc(COC[C@H](N)C#N)cc1.
What is the InChIKey of (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile?
The InChIKey is KEYJOGVUBDJOJR-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-2-7-17-9-12-3-5-13(6-4-12)10-18-11-14(16)8-15/h2-6,14H,1,7,9-11,16H2/t14-/m1/s1.
What are the key properties of (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile?
(2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile has a molecular weight of 246.31 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[4-(prop-2-enoxymethyl)phenyl]methoxy]propanenitrile is sourced from PubChem (CID 10988591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).