5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile

C17H16N2O2 — CID 65341237

IUPAC5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc3c(c2)CCO3)cc1C#N
InChIInChI=1S/C17H16N2O2/c1-20-16-4-2-12(8-14(16)10-18)11-19-15-3-5-17-13(9-15)6-7-21-17/h2-5,8-9,19H,6-7,11H2,1H3
InChIKeyKAUUXMUCCJTZEY-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.11
Rot. Bonds4

About 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile

5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile (PubChem CID 65341237) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile
PubChem CID65341237
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNc2ccc3c(c2)CCO3)cc1C#N
InChIInChI=1S/C17H16N2O2/c1-20-16-4-2-12(8-14(16)10-18)11-19-15-3-5-17-13(9-15)6-7-21-17/h2-5,8-9,19H,6-7,11H2,1H3
InChIKeyKAUUXMUCCJTZEY-UHFFFAOYSA-N
XLogP3.11
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile
CID 103756683
N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788544
5-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65336582
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804098
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 62097571
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-5-methylaniline
CID 43804057
N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile (CID 65341237) is 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile is COc1ccc(CNc2ccc3c(c2)CCO3)cc1C#N.
What is the InChIKey of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is KAUUXMUCCJTZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-20-16-4-2-12(8-14(16)10-18)11-19-15-3-5-17-13(9-15)6-7-21-17/h2-5,8-9,19H,6-7,11H2,1H3.
What are the key properties of 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile?
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65341237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).