5-amino-2-[ethyl(methyl)amino]benzonitrile

C10H13N3 — CID 61298190

IUPAC5-amino-2-[ethyl(methyl)amino]benzonitrile
SMILESCCN(C)c1ccc(N)cc1C#N
InChIInChI=1S/C10H13N3/c1-3-13(2)10-5-4-9(12)6-8(10)7-11/h4-6H,3,12H2,1-2H3
InChIKeyJIZQPNXFVHOUKK-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.60
Rot. Bonds2

About 5-amino-2-[ethyl(methyl)amino]benzonitrile

5-amino-2-[ethyl(methyl)amino]benzonitrile (PubChem CID 61298190) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 5-amino-2-[ethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[ethyl(methyl)amino]benzonitrile
PubChem CID61298190
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name5-amino-2-[ethyl(methyl)amino]benzonitrile
SMILESCCN(C)c1ccc(N)cc1C#N
InChIInChI=1S/C10H13N3/c1-3-13(2)10-5-4-9(12)6-8(10)7-11/h4-6H,3,12H2,1-2H3
InChIKeyJIZQPNXFVHOUKK-UHFFFAOYSA-N
XLogP1.60
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[ethyl(methyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[ethyl(methyl)amino]benzonitrile (CID 61298190) is 5-amino-2-[ethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[ethyl(methyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[ethyl(methyl)amino]benzonitrile is CCN(C)c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[ethyl(methyl)amino]benzonitrile?
The InChIKey is JIZQPNXFVHOUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-3-13(2)10-5-4-9(12)6-8(10)7-11/h4-6H,3,12H2,1-2H3.
What are the key properties of 5-amino-2-[ethyl(methyl)amino]benzonitrile?
5-amino-2-[ethyl(methyl)amino]benzonitrile has a molecular weight of 175.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[ethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 61298190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).