N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine

C19H21NO3 — CID 3119442

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine
SMILESCOc1cc(/C=N/CC2OCCc3ccccc32)cc(OC)c1
InChIInChI=1S/C19H21NO3/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19/h3-6,9-12,19H,7-8,13H2,1-2H3/b20-12+
InChIKeyIPTZVBJMDLXKST-UDWIEESQSA-N
MW311.38 g/mol
LogP3.44
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine (PubChem CID 3119442) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine
PubChem CID3119442
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine
SMILESCOc1cc(/C=N/CC2OCCc3ccccc32)cc(OC)c1
InChIInChI=1S/C19H21NO3/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19/h3-6,9-12,19H,7-8,13H2,1-2H3/b20-12+
InChIKeyIPTZVBJMDLXKST-UDWIEESQSA-N
XLogP3.44
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine (CID 3119442) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine is COc1cc(/C=N/CC2OCCc3ccccc32)cc(OC)c1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine?
The InChIKey is IPTZVBJMDLXKST-UDWIEESQSA-N. The full InChI is InChI=1S/C19H21NO3/c1-21-16-9-14(10-17(11-16)22-2)12-20-13-19-18-6-4-3-5-15(18)7-8-23-19/h3-6,9-12,19H,7-8,13H2,1-2H3/b20-12+.
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine has a molecular weight of 311.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine is sourced from PubChem (CID 3119442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).