3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile

C14H21N3O — CID 54988248

IUPAC3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile
SMILESCCOc1ccc(N)cc1CN(CC)CCC#N
InChIInChI=1S/C14H21N3O/c1-3-17(9-5-8-15)11-12-10-13(16)6-7-14(12)18-4-2/h6-7,10H,3-5,9,11,16H2,1-2H3
InChIKeyKFVIUJCQYFLQLZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.40
Rot. Bonds7

About 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile

3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile (PubChem CID 54988248) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile
PubChem CID54988248
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile
SMILESCCOc1ccc(N)cc1CN(CC)CCC#N
InChIInChI=1S/C14H21N3O/c1-3-17(9-5-8-15)11-12-10-13(16)6-7-14(12)18-4-2/h6-7,10H,3-5,9,11,16H2,1-2H3
InChIKeyKFVIUJCQYFLQLZ-UHFFFAOYSA-N
XLogP2.40
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile?
The IUPAC name of 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile (CID 54988248) is 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile.
What is the SMILES notation for 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile?
The canonical SMILES for 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile is CCOc1ccc(N)cc1CN(CC)CCC#N.
What is the InChIKey of 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile?
The InChIKey is KFVIUJCQYFLQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-3-17(9-5-8-15)11-12-10-13(16)6-7-14(12)18-4-2/h6-7,10H,3-5,9,11,16H2,1-2H3.
What are the key properties of 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile?
3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile has a molecular weight of 247.34 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-ethoxyphenyl)methyl-ethylamino]propanenitrile is sourced from PubChem (CID 54988248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).