2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile

C18H17N3O — CID 87180437

IUPAC2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2cc(NCCCO)ccc2c1
InChIInChI=1S/C18H17N3O/c1-13(17(11-19)12-20)14-3-4-16-10-18(21-7-2-8-22)6-5-15(16)9-14/h3-6,9-10,21-22H,2,7-8H2,1H3
InChIKeyCRJCUCZURLDUSL-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.45
Rot. Bonds5

About 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile

2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile (PubChem CID 87180437) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile
PubChem CID87180437
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1ccc2cc(NCCCO)ccc2c1
InChIInChI=1S/C18H17N3O/c1-13(17(11-19)12-20)14-3-4-16-10-18(21-7-2-8-22)6-5-15(16)9-14/h3-6,9-10,21-22H,2,7-8H2,1H3
InChIKeyCRJCUCZURLDUSL-UHFFFAOYSA-N
XLogP3.45
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile?
The IUPAC name of 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile (CID 87180437) is 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1ccc2cc(NCCCO)ccc2c1.
What is the InChIKey of 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile?
The InChIKey is CRJCUCZURLDUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13(17(11-19)12-20)14-3-4-16-10-18(21-7-2-8-22)6-5-15(16)9-14/h3-6,9-10,21-22H,2,7-8H2,1H3.
What are the key properties of 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile?
2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile has a molecular weight of 291.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(3-hydroxypropylamino)naphthalen-2-yl]ethylidene]propanedinitrile is sourced from PubChem (CID 87180437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).