3-[(8-aminonaphthalen-1-yl)amino]propanenitrile

C13H13N3 — CID 71364155

IUPAC3-[(8-aminonaphthalen-1-yl)amino]propanenitrile
SMILESN#CCCNc1cccc2cccc(N)c12
InChIInChI=1S/C13H13N3/c14-8-3-9-16-12-7-2-5-10-4-1-6-11(15)13(10)12/h1-2,4-7,16H,3,9,15H2
InChIKeyUKCFDFUCKBOCQY-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.75
Rot. Bonds3

About 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile

3-[(8-aminonaphthalen-1-yl)amino]propanenitrile (PubChem CID 71364155) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(8-aminonaphthalen-1-yl)amino]propanenitrile
PubChem CID71364155
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name3-[(8-aminonaphthalen-1-yl)amino]propanenitrile
SMILESN#CCCNc1cccc2cccc(N)c12
InChIInChI=1S/C13H13N3/c14-8-3-9-16-12-7-2-5-10-4-1-6-11(15)13(10)12/h1-2,4-7,16H,3,9,15H2
InChIKeyUKCFDFUCKBOCQY-UHFFFAOYSA-N
XLogP2.75
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile?
The IUPAC name of 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile (CID 71364155) is 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile.
What is the SMILES notation for 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile?
The canonical SMILES for 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile is N#CCCNc1cccc2cccc(N)c12.
What is the InChIKey of 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile?
The InChIKey is UKCFDFUCKBOCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c14-8-3-9-16-12-7-2-5-10-4-1-6-11(15)13(10)12/h1-2,4-7,16H,3,9,15H2.
What are the key properties of 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile?
3-[(8-aminonaphthalen-1-yl)amino]propanenitrile has a molecular weight of 211.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-aminonaphthalen-1-yl)amino]propanenitrile is sourced from PubChem (CID 71364155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).