3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile

C14H19N3O — CID 104612585

IUPAC3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C14H19N3O/c1-4-17(9-10(2)8-15)12-5-6-14(16)13(7-12)11(3)18/h5-7,10H,4,9,16H2,1-3H3
InChIKeyQNTXYIZOJNSLCM-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.46
Rot. Bonds5

About 3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile

3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile (PubChem CID 104612585) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
PubChem CID104612585
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C14H19N3O/c1-4-17(9-10(2)8-15)12-5-6-14(16)13(7-12)11(3)18/h5-7,10H,4,9,16H2,1-3H3
InChIKeyQNTXYIZOJNSLCM-UHFFFAOYSA-N
XLogP2.46
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.46
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-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile (CID 104612585) is 3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile is CCN(CC(C)C#N)c1ccc(N)c(C(C)=O)c1.
What is the InChIKey of 3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile?
The InChIKey is QNTXYIZOJNSLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-17(9-10(2)8-15)12-5-6-14(16)13(7-12)11(3)18/h5-7,10H,4,9,16H2,1-3H3.
What are the key properties of 3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile?
3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile has a molecular weight of 245.33 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 104612585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).