5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile

C9H12N2O2 — CID 115651259

IUPAC5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNCCCO)o1
InChIInChI=1S/C9H12N2O2/c10-6-8-2-3-9(13-8)7-11-4-1-5-12/h2-3,11-12H,1,4-5,7H2
InChIKeyDDWNVAVAEZEENZ-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.62
Rot. Bonds5

About 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile

5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile (PubChem CID 115651259) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile
PubChem CID115651259
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNCCCO)o1
InChIInChI=1S/C9H12N2O2/c10-6-8-2-3-9(13-8)7-11-4-1-5-12/h2-3,11-12H,1,4-5,7H2
InChIKeyDDWNVAVAEZEENZ-UHFFFAOYSA-N
XLogP0.62
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-cyanobutylamino)methyl]furan-2-carbonitrile
CID 115653264
5-[(2-methoxyethylamino)methyl]furan-2-carbonitrile
CID 115651300
5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile
CID 115654714
5-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]furan-2-carbonitrile
CID 115651802
5-[[3-(2-methylpropoxy)propylamino]methyl]furan-2-carbonitrile
CID 115651717
3-[(5-ethylfuran-2-yl)methylamino]propan-1-ol
CID 62346673
5-[[(2-hydroxy-2-methylpropyl)amino]methyl]furan-2-carbonitrile
CID 115653697
5-[[2-[ethyl(methyl)amino]ethylamino]methyl]furan-2-carbonitrile
CID 115652842
5-[(benzylamino)methyl]furan-2-carbonitrile
CID 115651342
5-[(cyclooctylmethylamino)methyl]furan-2-carbonitrile
CID 119138452
2-[2-[(5-cyanofuran-2-yl)methylamino]ethoxy]acetamide
CID 106235935
5-[[2-(2-hydroxyethyl)pentylamino]methyl]furan-2-carbonitrile
CID 103707954

Frequently Asked Questions

What is the IUPAC name of 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile (CID 115651259) is 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile is N#Cc1ccc(CNCCCO)o1.
What is the InChIKey of 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile?
The InChIKey is DDWNVAVAEZEENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-6-8-2-3-9(13-8)7-11-4-1-5-12/h2-3,11-12H,1,4-5,7H2.
What are the key properties of 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile?
5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile has a molecular weight of 180.21 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 115651259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).