3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile

C12H16N2O — CID 43183176

IUPAC3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile
SMILESCC1CC1c1ccc(CNCCC#N)o1
InChIInChI=1S/C12H16N2O/c1-9-7-11(9)12-4-3-10(15-12)8-14-6-2-5-13/h3-4,9,11,14H,2,6-8H2,1H3
InChIKeyVSAAKVVEWBDVCD-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.41
Rot. Bonds5

About 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile

3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile (PubChem CID 43183176) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile
PubChem CID43183176
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile
SMILESCC1CC1c1ccc(CNCCC#N)o1
InChIInChI=1S/C12H16N2O/c1-9-7-11(9)12-4-3-10(15-12)8-14-6-2-5-13/h3-4,9,11,14H,2,6-8H2,1H3
InChIKeyVSAAKVVEWBDVCD-UHFFFAOYSA-N
XLogP2.41
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile?
The IUPAC name of 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile (CID 43183176) is 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile.
What is the SMILES notation for 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile?
The canonical SMILES for 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile is CC1CC1c1ccc(CNCCC#N)o1.
What is the InChIKey of 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile?
The InChIKey is VSAAKVVEWBDVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-7-11(9)12-4-3-10(15-12)8-14-6-2-5-13/h3-4,9,11,14H,2,6-8H2,1H3.
What are the key properties of 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile?
3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]propanenitrile is sourced from PubChem (CID 43183176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).