2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile

C11H12N2O — CID 115130911

IUPAC2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile
SMILESCN(CC#N)c1ccc2c(c1)CCO2
InChIInChI=1S/C11H12N2O/c1-13(6-5-12)10-2-3-11-9(8-10)4-7-14-11/h2-3,8H,4,6-7H2,1H3
InChIKeyUKLRAGMMLWOSSE-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.58
Rot. Bonds2

About 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile

2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile (PubChem CID 115130911) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile
PubChem CID115130911
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile
SMILESCN(CC#N)c1ccc2c(c1)CCO2
InChIInChI=1S/C11H12N2O/c1-13(6-5-12)10-2-3-11-9(8-10)4-7-14-11/h2-3,8H,4,6-7H2,1H3
InChIKeyUKLRAGMMLWOSSE-UHFFFAOYSA-N
XLogP1.58
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(hydrazinylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-amine
CID 115260679
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylhydroxylamine
CID 145016330
N'-(2,3-dihydro-1-benzofuran-5-yl)-N,N'-dimethylbutane-1,4-diamine
CID 115201852
3-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]propane-1,2-diol
CID 115122056
3-[[3,4-dihydro-2H-chromen-6-yl(methyl)amino]methyl]oxetane-3-carbonitrile
CID 115247900
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
N'-(2,3-dihydro-1-benzofuran-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 115252439
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
CID 115231859
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylcarbamoyl chloride
CID 115194555
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
CID 117043556
2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)acetonitrile
CID 43804562
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-oxopropanamide
CID 115175533

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile?
The IUPAC name of 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile (CID 115130911) is 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile.
What is the SMILES notation for 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile?
The canonical SMILES for 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile is CN(CC#N)c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile?
The InChIKey is UKLRAGMMLWOSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-13(6-5-12)10-2-3-11-9(8-10)4-7-14-11/h2-3,8H,4,6-7H2,1H3.
What are the key properties of 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile?
2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile has a molecular weight of 188.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]acetonitrile is sourced from PubChem (CID 115130911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).