3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane

C31H36N2O3S — CID 143599408

IUPAC3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane
SMILESCOC.COc1cc(O)cc(-c2cccc(C3(c4cccc(C)c4)N=C(N)C4=C3CCC=C4)c2)c1.CS
InChIInChI=1S/C28H26N2O2.C2H6O.CH4S/c1-18-7-5-9-21(13-18)28(26-12-4-3-11-25(26)27(29)30-28)22-10-6-8-19(14-22)20-15-23(31)17-24(16-20)32-2;1-3-2;1-2/h3,5-11,13-17,31H,4,12H2,1-2H3,(H2,29,30);1-2H3;2H,1H3
InChIKeyXHZJDBSXXHVMCD-UHFFFAOYSA-N
MW516.71 g/mol
LogP6.45
Rot. Bonds4

About 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane

3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane (PubChem CID 143599408) has the molecular formula C31H36N2O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane.

Molecular Properties

Compound Name3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane
PubChem CID143599408
Molecular FormulaC31H36N2O3S
Molecular Weight516.71 g/mol
Exact Mass516.24
IUPAC Name3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane
SMILESCOC.COc1cc(O)cc(-c2cccc(C3(c4cccc(C)c4)N=C(N)C4=C3CCC=C4)c2)c1.CS
InChIInChI=1S/C28H26N2O2.C2H6O.CH4S/c1-18-7-5-9-21(13-18)28(26-12-4-3-11-25(26)27(29)30-28)22-10-6-8-19(14-22)20-15-23(31)17-24(16-20)32-2;1-3-2;1-2/h3,5-11,13-17,31H,4,12H2,1-2H3,(H2,29,30);1-2H3;2H,1H3
InChIKeyXHZJDBSXXHVMCD-UHFFFAOYSA-N
XLogP6.45
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-amino-1-[3-(3-methoxyphenyl)phenyl]isoindol-1-yl]phenol
CID 143599411
3-(3-methoxyphenyl)-5-methylphenol
CID 53218837
ethane;1-methoxy-3-(3-methylphenyl)benzene
CID 142945497
3-[3-(hydroxymethyl)phenyl]-5-methoxyphenol
CID 53220760
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-5H-1,3-thiazol-4-amine
CID 71680849
2-amino-5-[3-(3-methoxyphenyl)phenyl]-3-methyl-5-(4-methylphenyl)imidazol-4-one;trifluoromethanethiol
CID 143463779
2-[3-(3-methoxyphenyl)phenyl]-2-methyl-1,3-benzoxazin-4-amine
CID 16731239
3-methoxy-5-naphthalen-2-ylphenol
CID 53220916
2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11594966
1-[3-(3-methoxyphenyl)phenyl]-N-methylcyclopropan-1-amine
CID 172875841
3-methoxy-5-[2-(3-methylphenoxy)ethenyl]phenol
CID 74338652
3-(4-methoxyphenyl)-3-[3-(5-methylfuran-2-yl)phenyl]isoindol-1-amine
CID 59596308

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane?
The IUPAC name of 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane (CID 143599408) is 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane.
What is the SMILES notation for 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane?
The canonical SMILES for 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane is COC.COc1cc(O)cc(-c2cccc(C3(c4cccc(C)c4)N=C(N)C4=C3CCC=C4)c2)c1.CS.
What is the InChIKey of 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane?
The InChIKey is XHZJDBSXXHVMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2.C2H6O.CH4S/c1-18-7-5-9-21(13-18)28(26-12-4-3-11-25(26)27(29)30-28)22-10-6-8-19(14-22)20-15-23(31)17-24(16-20)32-2;1-3-2;1-2/h3,5-11,13-17,31H,4,12H2,1-2H3,(H2,29,30);1-2H3;2H,1H3.
What are the key properties of 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane?
3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane has a molecular weight of 516.71 g/mol, XLogP of 6.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-amino-1-(3-methylphenyl)-6,7-dihydroisoindol-1-yl]phenyl]-5-methoxyphenol;methanethiol;methoxymethane is sourced from PubChem (CID 143599408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).