N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine

C19H21NO3 — CID 785961

IUPACN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine
SMILESCOc1cc(/C=N/C[C@H]2OCCc3ccccc32)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+/t19-/m1/s1
InChIKeyIPTZVBJMDLXKST-FUNKKEAFSA-N
MW311.38 g/mol
LogP3.44
Rot. Bonds5

About N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine

N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine (PubChem CID 785961) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine
PubChem CID785961
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC NameN-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine
SMILESCOc1cc(/C=N/C[C@H]2OCCc3ccccc32)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+/t19-/m1/s1
InChIKeyIPTZVBJMDLXKST-FUNKKEAFSA-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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Related Compounds

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine
CID 3119442
5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol
CID 911185
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2,4-dimethoxyphenyl)methanimine
CID 739195
4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol
CID 755342
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine
CID 790021
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 52993220
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl-diethylazanium
CID 6937341
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 2982530
1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene
CID 64854914
2-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-ylamino]-1-(4-methoxyphenyl)ethanol
CID 19889941

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine?
The IUPAC name of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine (CID 785961) is N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine.
What is the SMILES notation for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine?
The canonical SMILES for N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine is COc1cc(/C=N/C[C@H]2OCCc3ccccc32)cc(OC)c1.
What is the InChIKey of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine?
The InChIKey is IPTZVBJMDLXKST-FUNKKEAFSA-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+/t19-/m1/s1.
What are the key properties of N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine?
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-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-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine is sourced from PubChem (CID 785961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).