5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile

C12H18N2O2 — CID 115654714

IUPAC5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile
SMILESCC(C)C(O)CCNCc1ccc(C#N)o1
InChIInChI=1S/C12H18N2O2/c1-9(2)12(15)5-6-14-8-11-4-3-10(7-13)16-11/h3-4,9,12,14-15H,5-6,8H2,1-2H3
InChIKeyIEYQRMPQGKJEGK-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.65
Rot. Bonds6

About 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile

5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile (PubChem CID 115654714) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile
PubChem CID115654714
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile
SMILESCC(C)C(O)CCNCc1ccc(C#N)o1
InChIInChI=1S/C12H18N2O2/c1-9(2)12(15)5-6-14-8-11-4-3-10(7-13)16-11/h3-4,9,12,14-15H,5-6,8H2,1-2H3
InChIKeyIEYQRMPQGKJEGK-UHFFFAOYSA-N
XLogP1.65
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.65
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

1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol
CID 111468109
5-[(3-hydroxypropylamino)methyl]furan-2-carbonitrile
CID 115651259
5-[(4-cyanobutylamino)methyl]furan-2-carbonitrile
CID 115653264
5-[(2-methoxyethylamino)methyl]furan-2-carbonitrile
CID 115651300
5-[[3-(2-methylpropoxy)propylamino]methyl]furan-2-carbonitrile
CID 115651717
5-[(2-ethylbutylamino)methyl]furan-2-carbonitrile
CID 115653596
5-[[(2-hydroxy-2-methylpropyl)amino]methyl]furan-2-carbonitrile
CID 115653697
5-[[2-[ethyl(methyl)amino]ethylamino]methyl]furan-2-carbonitrile
CID 115652842
2-[(5-cyanofuran-2-yl)methylamino]-N-(2-methylpropyl)acetamide
CID 113243167
5-[[2-(2-hydroxyethyl)pentylamino]methyl]furan-2-carbonitrile
CID 103707954
5-[(1-hydroxybutan-2-ylamino)methyl]furan-2-carbonitrile
CID 115651266
5-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carbonitrile
CID 115652335

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile?
The IUPAC name of 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile (CID 115654714) is 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile is CC(C)C(O)CCNCc1ccc(C#N)o1.
What is the InChIKey of 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile?
The InChIKey is IEYQRMPQGKJEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)12(15)5-6-14-8-11-4-3-10(7-13)16-11/h3-4,9,12,14-15H,5-6,8H2,1-2H3.
What are the key properties of 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile?
5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile is sourced from PubChem (CID 115654714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).