2-(4-aminobut-1-enyl)-4-methylbenzonitrile

C12H14N2 — CID 170486986

IUPAC2-(4-aminobut-1-enyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C=CCCN)c1
InChIInChI=1S/C12H14N2/c1-10-5-6-12(9-14)11(8-10)4-2-3-7-13/h2,4-6,8H,3,7,13H2,1H3
InChIKeyABJBMGYDCJZLBW-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.23
Rot. Bonds3

About 2-(4-aminobut-1-enyl)-4-methylbenzonitrile

2-(4-aminobut-1-enyl)-4-methylbenzonitrile (PubChem CID 170486986) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-(4-aminobut-1-enyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-aminobut-1-enyl)-4-methylbenzonitrile
PubChem CID170486986
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2-(4-aminobut-1-enyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(C=CCCN)c1
InChIInChI=1S/C12H14N2/c1-10-5-6-12(9-14)11(8-10)4-2-3-7-13/h2,4-6,8H,3,7,13H2,1H3
InChIKeyABJBMGYDCJZLBW-UHFFFAOYSA-N
XLogP2.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobut-1-enyl)-4-methylbenzonitrile?
The IUPAC name of 2-(4-aminobut-1-enyl)-4-methylbenzonitrile (CID 170486986) is 2-(4-aminobut-1-enyl)-4-methylbenzonitrile.
What is the SMILES notation for 2-(4-aminobut-1-enyl)-4-methylbenzonitrile?
The canonical SMILES for 2-(4-aminobut-1-enyl)-4-methylbenzonitrile is Cc1ccc(C#N)c(C=CCCN)c1.
What is the InChIKey of 2-(4-aminobut-1-enyl)-4-methylbenzonitrile?
The InChIKey is ABJBMGYDCJZLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-10-5-6-12(9-14)11(8-10)4-2-3-7-13/h2,4-6,8H,3,7,13H2,1H3.
What are the key properties of 2-(4-aminobut-1-enyl)-4-methylbenzonitrile?
2-(4-aminobut-1-enyl)-4-methylbenzonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobut-1-enyl)-4-methylbenzonitrile is sourced from PubChem (CID 170486986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).