2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile

C12H14N2 — CID 170486977

IUPAC2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C=CCCN)cc1
InChIInChI=1S/C12H14N2/c13-9-2-1-3-11-4-6-12(7-5-11)8-10-14/h1,3-7H,2,8-9,13H2
InChIKeyVCRWMLJNCRGKAT-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.11
Rot. Bonds4

About 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile

2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile (PubChem CID 170486977) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile
PubChem CID170486977
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C=CCCN)cc1
InChIInChI=1S/C12H14N2/c13-9-2-1-3-11-4-6-12(7-5-11)8-10-14/h1,3-7H,2,8-9,13H2
InChIKeyVCRWMLJNCRGKAT-UHFFFAOYSA-N
XLogP2.11
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile (CID 170486977) is 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile is N#CCc1ccc(C=CCCN)cc1.
What is the InChIKey of 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile?
The InChIKey is VCRWMLJNCRGKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c13-9-2-1-3-11-4-6-12(7-5-11)8-10-14/h1,3-7H,2,8-9,13H2.
What are the key properties of 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile?
2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile has a molecular weight of 186.26 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminobut-1-enyl)phenyl]acetonitrile is sourced from PubChem (CID 170486977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).