4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile

C17H19N3O — CID 62970763

IUPAC4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile
SMILESCCOc1ccc(N)cc1CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C17H19N3O/c1-3-21-17-9-6-15(19)10-14(17)12-20(2)16-7-4-13(11-18)5-8-16/h4-10H,3,12,19H2,1-2H3
InChIKeyREXVARDTDAGTRL-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.18
Rot. Bonds5

About 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile

4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile (PubChem CID 62970763) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile
PubChem CID62970763
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile
SMILESCCOc1ccc(N)cc1CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C17H19N3O/c1-3-21-17-9-6-15(19)10-14(17)12-20(2)16-7-4-13(11-18)5-8-16/h4-10H,3,12,19H2,1-2H3
InChIKeyREXVARDTDAGTRL-UHFFFAOYSA-N
XLogP3.18
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.18
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 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile?
The IUPAC name of 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile (CID 62970763) is 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile?
The canonical SMILES for 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile is CCOc1ccc(N)cc1CN(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile?
The InChIKey is REXVARDTDAGTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-21-17-9-6-15(19)10-14(17)12-20(2)16-7-4-13(11-18)5-8-16/h4-10H,3,12,19H2,1-2H3.
What are the key properties of 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile?
4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile is sourced from PubChem (CID 62970763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).