4-[1-(propan-2-ylamino)ethyl]benzonitrile

C12H16N2 — CID 43190054

IUPAC4-[1-(propan-2-ylamino)ethyl]benzonitrile
SMILESCC(C)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2/c1-9(2)14-10(3)12-6-4-11(8-13)5-7-12/h4-7,9-10,14H,1-3H3
InChIKeyUEANQKLOSMCVAZ-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.62
Rot. Bonds3

About 4-[1-(propan-2-ylamino)ethyl]benzonitrile

4-[1-(propan-2-ylamino)ethyl]benzonitrile (PubChem CID 43190054) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-[1-(propan-2-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(propan-2-ylamino)ethyl]benzonitrile
PubChem CID43190054
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name4-[1-(propan-2-ylamino)ethyl]benzonitrile
SMILESCC(C)NC(C)c1ccc(C#N)cc1
InChIInChI=1S/C12H16N2/c1-9(2)14-10(3)12-6-4-11(8-13)5-7-12/h4-7,9-10,14H,1-3H3
InChIKeyUEANQKLOSMCVAZ-UHFFFAOYSA-N
XLogP2.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[1-[[(1R)-1-(2-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81373534
4-[1-[1-(5-methylfuran-2-yl)ethylamino]ethyl]benzonitrile
CID 43684987
4-[1-(1-ethylsulfonylpropan-2-ylamino)ethyl]benzonitrile
CID 115900826
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
4-(1-aminoethyl)benzonitrile
CID 11544790
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
4-[1-[1-(2-chlorophenyl)ethylamino]ethyl]benzonitrile
CID 43202684
4-[1-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81365102

Frequently Asked Questions

What is the IUPAC name of 4-[1-(propan-2-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(propan-2-ylamino)ethyl]benzonitrile (CID 43190054) is 4-[1-(propan-2-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(propan-2-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(propan-2-ylamino)ethyl]benzonitrile is CC(C)NC(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(propan-2-ylamino)ethyl]benzonitrile?
The InChIKey is UEANQKLOSMCVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-9(2)14-10(3)12-6-4-11(8-13)5-7-12/h4-7,9-10,14H,1-3H3.
What are the key properties of 4-[1-(propan-2-ylamino)ethyl]benzonitrile?
4-[1-(propan-2-ylamino)ethyl]benzonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(propan-2-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 43190054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).