N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine

C17H17NO — CID 135004095

IUPACN-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine
SMILESC[C@H]1COc2cccc(/C=N/Cc3ccccc3)c21
InChIInChI=1S/C17H17NO/c1-13-12-19-16-9-5-8-15(17(13)16)11-18-10-14-6-3-2-4-7-14/h2-9,11,13H,10,12H2,1H3/b18-11+/t13-/m0/s1
InChIKeyMTGXLLMWJRRZMG-FHXOWUIVSA-N
MW251.33 g/mol
LogP3.80
Rot. Bonds3

About N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine

N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine (PubChem CID 135004095) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine.

Molecular Properties

Compound NameN-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine
PubChem CID135004095
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC NameN-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine
SMILESC[C@H]1COc2cccc(/C=N/Cc3ccccc3)c21
InChIInChI=1S/C17H17NO/c1-13-12-19-16-9-5-8-15(17(13)16)11-18-10-14-6-3-2-4-7-14/h2-9,11,13H,10,12H2,1H3/b18-11+/t13-/m0/s1
InChIKeyMTGXLLMWJRRZMG-FHXOWUIVSA-N
XLogP3.80
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine?
The IUPAC name of N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine (CID 135004095) is N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine.
What is the SMILES notation for N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine?
The canonical SMILES for N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine is C[C@H]1COc2cccc(/C=N/Cc3ccccc3)c21.
What is the InChIKey of N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine?
The InChIKey is MTGXLLMWJRRZMG-FHXOWUIVSA-N. The full InChI is InChI=1S/C17H17NO/c1-13-12-19-16-9-5-8-15(17(13)16)11-18-10-14-6-3-2-4-7-14/h2-9,11,13H,10,12H2,1H3/b18-11+/t13-/m0/s1.
What are the key properties of N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine?
N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine has a molecular weight of 251.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3R)-3-methyl-2,3-dihydro-1-benzofuran-4-yl]methanimine is sourced from PubChem (CID 135004095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).