2-[(2-aminophenyl)methyl-ethylamino]benzonitrile

C16H17N3 — CID 60877021

IUPAC2-[(2-aminophenyl)methyl-ethylamino]benzonitrile
SMILESCCN(Cc1ccccc1N)c1ccccc1C#N
InChIInChI=1S/C16H17N3/c1-2-19(12-14-8-3-5-9-15(14)18)16-10-6-4-7-13(16)11-17/h3-10H,2,12,18H2,1H3
InChIKeyOQJPXXJIMCITNI-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.17
Rot. Bonds4

About 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile

2-[(2-aminophenyl)methyl-ethylamino]benzonitrile (PubChem CID 60877021) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2-aminophenyl)methyl-ethylamino]benzonitrile
PubChem CID60877021
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[(2-aminophenyl)methyl-ethylamino]benzonitrile
SMILESCCN(Cc1ccccc1N)c1ccccc1C#N
InChIInChI=1S/C16H17N3/c1-2-19(12-14-8-3-5-9-15(14)18)16-10-6-4-7-13(16)11-17/h3-10H,2,12,18H2,1H3
InChIKeyOQJPXXJIMCITNI-UHFFFAOYSA-N
XLogP3.17
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile
CID 114895090
2-[(2-aminophenyl)methyl-propan-2-ylamino]benzonitrile
CID 60876648
2-[ethyl(propyl)amino]benzonitrile
CID 43268868
2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
CID 62493361
2-[(2-aminophenyl)methyl-ethylamino]pyridine-4-carbonitrile
CID 60876115
2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
CID 60877231
2-[(N-ethyl-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107902818
2-(dibenzylamino)benzonitrile
CID 83779732
3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
CID 107114931
2-[(2-aminophenyl)methyl-methylamino]-6-chlorobenzonitrile
CID 62497687
2-amino-3-[ethyl(2-hydroxyethyl)amino]benzonitrile
CID 104716390
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile?
The IUPAC name of 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile (CID 60877021) is 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile.
What is the SMILES notation for 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile?
The canonical SMILES for 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile is CCN(Cc1ccccc1N)c1ccccc1C#N.
What is the InChIKey of 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile?
The InChIKey is OQJPXXJIMCITNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-2-19(12-14-8-3-5-9-15(14)18)16-10-6-4-7-13(16)11-17/h3-10H,2,12,18H2,1H3.
What are the key properties of 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile?
2-[(2-aminophenyl)methyl-ethylamino]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methyl-ethylamino]benzonitrile is sourced from PubChem (CID 60877021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).