4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile

C14H18N2O — CID 115231859

IUPAC4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
SMILESCN(CCCC#N)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C14H18N2O/c1-16(8-3-2-7-15)11-12-4-5-14-13(10-12)6-9-17-14/h4-5,10H,2-3,6,8-9,11H2,1H3
InChIKeySDGMPWMZZZXUPY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.36
Rot. Bonds5

About 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile

4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile (PubChem CID 115231859) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile.

Molecular Properties

Compound Name4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
PubChem CID115231859
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
SMILESCN(CCCC#N)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C14H18N2O/c1-16(8-3-2-7-15)11-12-4-5-14-13(10-12)6-9-17-14/h4-5,10H,2-3,6,8-9,11H2,1H3
InChIKeySDGMPWMZZZXUPY-UHFFFAOYSA-N
XLogP2.36
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]propan-1-ol
CID 115216972
[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methanol
CID 115229208
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
N'-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201324
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylcyanamide
CID 117043556
5-(3,4-dihydro-2H-chromen-6-yl)pentanenitrile
CID 82471341
2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine
CID 115214963
N'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N',2,2-trimethylbutane-1,4-diamine
CID 115204974
1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide
CID 115172701
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile
CID 115130295
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol
CID 115225274

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile?
The IUPAC name of 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile (CID 115231859) is 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile.
What is the SMILES notation for 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile?
The canonical SMILES for 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile is CN(CCCC#N)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile?
The InChIKey is SDGMPWMZZZXUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-16(8-3-2-7-15)11-12-4-5-14-13(10-12)6-9-17-14/h4-5,10H,2-3,6,8-9,11H2,1H3.
What are the key properties of 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile?
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile is sourced from PubChem (CID 115231859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).