2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile

C17H15N3 — CID 168543712

IUPAC2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile
SMILESCCCc1ccc(NC=C(C#N)C#N)c2ccccc12
InChIInChI=1S/C17H15N3/c1-2-5-14-8-9-17(20-12-13(10-18)11-19)16-7-4-3-6-15(14)16/h3-4,6-9,12,20H,2,5H2,1H3
InChIKeyHTVOOGVURJIYAD-UHFFFAOYSA-N
MW261.33 g/mol
LogP4.14
Rot. Bonds4

About 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile

2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile (PubChem CID 168543712) has the molecular formula C17H15N3 and a molecular weight of 261.33 g/mol. Its IUPAC name is 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile
PubChem CID168543712
Molecular FormulaC17H15N3
Molecular Weight261.33 g/mol
Exact Mass261.13
IUPAC Name2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile
SMILESCCCc1ccc(NC=C(C#N)C#N)c2ccccc12
InChIInChI=1S/C17H15N3/c1-2-5-14-8-9-17(20-12-13(10-18)11-19)16-7-4-3-6-15(14)16/h3-4,6-9,12,20H,2,5H2,1H3
InChIKeyHTVOOGVURJIYAD-UHFFFAOYSA-N
XLogP4.14
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile (CID 168543712) is 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile is CCCc1ccc(NC=C(C#N)C#N)c2ccccc12.
What is the InChIKey of 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile?
The InChIKey is HTVOOGVURJIYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3/c1-2-5-14-8-9-17(20-12-13(10-18)11-19)16-7-4-3-6-15(14)16/h3-4,6-9,12,20H,2,5H2,1H3.
What are the key properties of 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile?
2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile has a molecular weight of 261.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-propylnaphthalen-1-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168543712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).