N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline

C17H15NO — CID 43803944

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline
SMILESC#Cc1cccc(NCc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C17H15NO/c1-2-13-4-3-5-16(11-13)18-12-14-6-7-17-15(10-14)8-9-19-17/h1,3-7,10-11,18H,8-9,12H2
InChIKeyGENAEWSYCIIHEJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.21
Rot. Bonds3

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline (PubChem CID 43803944) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline
PubChem CID43803944
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline
SMILESC#Cc1cccc(NCc2ccc3c(c2)CCO3)c1
InChIInChI=1S/C17H15NO/c1-2-13-4-3-5-16(11-13)18-12-14-6-7-17-15(10-14)8-9-19-17/h1,3-7,10-11,18H,8-9,12H2
InChIKeyGENAEWSYCIIHEJ-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-(3-ethynylphenyl)acetamide
CID 51337859
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(methoxymethyl)aniline
CID 43804284
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804098
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100
3-ethynyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]aniline
CID 62072233
N-[(3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426553
2,3-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804211
N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
CID 63333075
3,5-dichloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-fluoroaniline
CID 107572629
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115526259
4-(difluoromethylsulfanyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)aniline
CID 43804285

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline (CID 43803944) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline is C#Cc1cccc(NCc2ccc3c(c2)CCO3)c1.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline?
The InChIKey is GENAEWSYCIIHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c1-2-13-4-3-5-16(11-13)18-12-14-6-7-17-15(10-14)8-9-19-17/h1,3-7,10-11,18H,8-9,12H2.
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline has a molecular weight of 249.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline is sourced from PubChem (CID 43803944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).