2-[ethyl(propyl)amino]benzonitrile

C12H16N2 — CID 43268868

IUPAC2-[ethyl(propyl)amino]benzonitrile
SMILESCCCN(CC)c1ccccc1C#N
InChIInChI=1S/C12H16N2/c1-3-9-14(4-2)12-8-6-5-7-11(12)10-13/h5-8H,3-4,9H2,1-2H3
InChIKeyWXBJQFSWJKDMRD-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.79
Rot. Bonds4

About 2-[ethyl(propyl)amino]benzonitrile

2-[ethyl(propyl)amino]benzonitrile (PubChem CID 43268868) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-[ethyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[ethyl(propyl)amino]benzonitrile
PubChem CID43268868
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-[ethyl(propyl)amino]benzonitrile
SMILESCCCN(CC)c1ccccc1C#N
InChIInChI=1S/C12H16N2/c1-3-9-14(4-2)12-8-6-5-7-11(12)10-13/h5-8H,3-4,9H2,1-2H3
InChIKeyWXBJQFSWJKDMRD-UHFFFAOYSA-N
XLogP2.79
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
2-[(2-aminophenyl)methyl-ethylamino]benzonitrile
CID 60877021
2-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 61448491
2-[bis(2-cyanoethyl)amino]benzonitrile
CID 59557664
2-amino-3-[ethyl(2-hydroxyethyl)amino]benzonitrile
CID 104716390
(2-cyanophenyl)-ethylcarbamothioic S-acid
CID 57225373
2-(dibenzylamino)benzonitrile
CID 83779732
2-(dipropylamino)-5-methylbenzonitrile
CID 107926828
2-[4-(dipropylamino)phenyl]benzonitrile
CID 118401021
2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
CID 104716449

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(propyl)amino]benzonitrile?
The IUPAC name of 2-[ethyl(propyl)amino]benzonitrile (CID 43268868) is 2-[ethyl(propyl)amino]benzonitrile.
What is the SMILES notation for 2-[ethyl(propyl)amino]benzonitrile?
The canonical SMILES for 2-[ethyl(propyl)amino]benzonitrile is CCCN(CC)c1ccccc1C#N.
What is the InChIKey of 2-[ethyl(propyl)amino]benzonitrile?
The InChIKey is WXBJQFSWJKDMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-9-14(4-2)12-8-6-5-7-11(12)10-13/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-[ethyl(propyl)amino]benzonitrile?
2-[ethyl(propyl)amino]benzonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(propyl)amino]benzonitrile is sourced from PubChem (CID 43268868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).