1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione

C30H36N2O6 — CID 159156750

IUPAC1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(CC(C)N)cc1OC.COc1ccc(CC(C)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H19NO4.C11H17NO2/c1-12(10-13-8-9-16(23-2)17(11-13)24-3)20-18(21)14-6-4-5-7-15(14)19(20)22;1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-9,11-12H,10H2,1-3H3;4-5,7-8H,6,12H2,1-3H3
InChIKeyKJZIWAUOBFQYOA-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.52
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione

1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione (PubChem CID 159156750) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione
PubChem CID159156750
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione
SMILESCOc1ccc(CC(C)N)cc1OC.COc1ccc(CC(C)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C19H19NO4.C11H17NO2/c1-12(10-13-8-9-16(23-2)17(11-13)24-3)20-18(21)14-6-4-5-7-15(14)19(20)22;1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-9,11-12H,10H2,1-3H3;4-5,7-8H,6,12H2,1-3H3
InChIKeyKJZIWAUOBFQYOA-UHFFFAOYSA-N
XLogP4.52
TPSA100.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,6S)-1,9-bis(3,4-dimethoxyphenyl)-6-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-5-oxononan-4-yl]isoindole-1,3-dione
CID 70363596
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128
2-[1-(4-phenylphenyl)propan-2-yl]isoindole-1,3-dione
CID 14368628
3-[4-(2-aminopropyl)-2-methoxyphenoxy]propanamide
CID 60906561
1-[3-fluoro-4-(2-methoxyphenoxy)phenyl]propan-2-amine
CID 63803801
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
1-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-2-amine
CID 170864443
1-(3-methoxy-4-prop-2-enoxyphenyl)propan-2-amine
CID 60906895
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
3-[5-(2-aminopropyl)-2-methoxyphenoxy]-2-methylpropanamide
CID 54929419
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 42892587
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione (CID 159156750) is 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione is COc1ccc(CC(C)N)cc1OC.COc1ccc(CC(C)N2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione?
The InChIKey is KJZIWAUOBFQYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4.C11H17NO2/c1-12(10-13-8-9-16(23-2)17(11-13)24-3)20-18(21)14-6-4-5-7-15(14)19(20)22;1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-9,11-12H,10H2,1-3H3;4-5,7-8H,6,12H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione?
1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione has a molecular weight of 520.63 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)propan-2-amine;2-[1-(3,4-dimethoxyphenyl)propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 159156750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).