3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile

C14H15ClN2O — CID 82760289

IUPAC3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H15ClN2O/c1-2-10(7-8-16)17-9-12-11-5-3-4-6-13(11)18-14(12)15/h3-6,10,17H,2,7,9H2,1H3
InChIKeySLWWKEJEFNSPMW-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.87
Rot. Bonds5

About 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile

3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile (PubChem CID 82760289) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile
PubChem CID82760289
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1c(Cl)oc2ccccc12
InChIInChI=1S/C14H15ClN2O/c1-2-10(7-8-16)17-9-12-11-5-3-4-6-13(11)18-14(12)15/h3-6,10,17H,2,7,9H2,1H3
InChIKeySLWWKEJEFNSPMW-UHFFFAOYSA-N
XLogP3.87
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile?
The IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile (CID 82760289) is 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile is CCC(CC#N)NCc1c(Cl)oc2ccccc12.
What is the InChIKey of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile?
The InChIKey is SLWWKEJEFNSPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O/c1-2-10(7-8-16)17-9-12-11-5-3-4-6-13(11)18-14(12)15/h3-6,10,17H,2,7,9H2,1H3.
What are the key properties of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile?
3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile has a molecular weight of 262.74 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]pentanenitrile is sourced from PubChem (CID 82760289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).