4-[2-(aminomethyl)phenyl]but-3-enenitrile

C11H12N2 — CID 170799386

IUPAC4-[2-(aminomethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccccc1CN
InChIInChI=1S/C11H12N2/c12-8-4-3-6-10-5-1-2-7-11(10)9-13/h1-3,5-7H,4,9,13H2
InChIKeySLDVKZPUHUDYFA-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.07
Rot. Bonds3

About 4-[2-(aminomethyl)phenyl]but-3-enenitrile

4-[2-(aminomethyl)phenyl]but-3-enenitrile (PubChem CID 170799386) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]but-3-enenitrile
PubChem CID170799386
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-[2-(aminomethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1ccccc1CN
InChIInChI=1S/C11H12N2/c12-8-4-3-6-10-5-1-2-7-11(10)9-13/h1-3,5-7H,4,9,13H2
InChIKeySLDVKZPUHUDYFA-UHFFFAOYSA-N
XLogP2.07
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]but-3-enenitrile?
The IUPAC name of 4-[2-(aminomethyl)phenyl]but-3-enenitrile (CID 170799386) is 4-[2-(aminomethyl)phenyl]but-3-enenitrile.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]but-3-enenitrile?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]but-3-enenitrile is N#CCC=Cc1ccccc1CN.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]but-3-enenitrile?
The InChIKey is SLDVKZPUHUDYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c12-8-4-3-6-10-5-1-2-7-11(10)9-13/h1-3,5-7H,4,9,13H2.
What are the key properties of 4-[2-(aminomethyl)phenyl]but-3-enenitrile?
4-[2-(aminomethyl)phenyl]but-3-enenitrile has a molecular weight of 172.23 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]but-3-enenitrile is sourced from PubChem (CID 170799386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).