4-amino-2-(4-aminobut-1-enyl)benzonitrile

C11H13N3 — CID 170486906

IUPAC4-amino-2-(4-aminobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(N)cc1C=CCCN
InChIInChI=1S/C11H13N3/c12-6-2-1-3-9-7-11(14)5-4-10(9)8-13/h1,3-5,7H,2,6,12,14H2
InChIKeyQVUMPLMVBWTRAN-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.50
Rot. Bonds3

About 4-amino-2-(4-aminobut-1-enyl)benzonitrile

4-amino-2-(4-aminobut-1-enyl)benzonitrile (PubChem CID 170486906) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 4-amino-2-(4-aminobut-1-enyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-(4-aminobut-1-enyl)benzonitrile
PubChem CID170486906
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name4-amino-2-(4-aminobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(N)cc1C=CCCN
InChIInChI=1S/C11H13N3/c12-6-2-1-3-9-7-11(14)5-4-10(9)8-13/h1,3-5,7H,2,6,12,14H2
InChIKeyQVUMPLMVBWTRAN-UHFFFAOYSA-N
XLogP1.50
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-aminobut-1-enyl)benzonitrile?
The IUPAC name of 4-amino-2-(4-aminobut-1-enyl)benzonitrile (CID 170486906) is 4-amino-2-(4-aminobut-1-enyl)benzonitrile.
What is the SMILES notation for 4-amino-2-(4-aminobut-1-enyl)benzonitrile?
The canonical SMILES for 4-amino-2-(4-aminobut-1-enyl)benzonitrile is N#Cc1ccc(N)cc1C=CCCN.
What is the InChIKey of 4-amino-2-(4-aminobut-1-enyl)benzonitrile?
The InChIKey is QVUMPLMVBWTRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c12-6-2-1-3-9-7-11(14)5-4-10(9)8-13/h1,3-5,7H,2,6,12,14H2.
What are the key properties of 4-amino-2-(4-aminobut-1-enyl)benzonitrile?
4-amino-2-(4-aminobut-1-enyl)benzonitrile has a molecular weight of 187.25 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-aminobut-1-enyl)benzonitrile is sourced from PubChem (CID 170486906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).