3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde

C27H33N3O4S — CID 163379991

IUPAC3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde
SMILESCNC(CO)C(C)(C)c1ccccc1N.Cc1ncc(COc2ccc3oc(C)c(C=O)c3c2)s1
InChIInChI=1S/C15H13NO3S.C12H20N2O/c1-9-14(7-17)13-5-11(3-4-15(13)19-9)18-8-12-6-16-10(2)20-12;1-12(2,11(8-15)14-3)9-6-4-5-7-10(9)13/h3-7H,8H2,1-2H3;4-7,11,14-15H,8,13H2,1-3H3
InChIKeyHLLOCNGODGEKDX-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.02
Rot. Bonds8

About 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde

3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde (PubChem CID 163379991) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde.

Molecular Properties

Compound Name3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde
PubChem CID163379991
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde
SMILESCNC(CO)C(C)(C)c1ccccc1N.Cc1ncc(COc2ccc3oc(C)c(C=O)c3c2)s1
InChIInChI=1S/C15H13NO3S.C12H20N2O/c1-9-14(7-17)13-5-11(3-4-15(13)19-9)18-8-12-6-16-10(2)20-12;1-12(2,11(8-15)14-3)9-6-4-5-7-10(9)13/h3-7H,8H2,1-2H3;4-7,11,14-15H,8,13H2,1-3H3
InChIKeyHLLOCNGODGEKDX-UHFFFAOYSA-N
XLogP5.02
TPSA110.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde?
The IUPAC name of 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde (CID 163379991) is 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde.
What is the SMILES notation for 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde?
The canonical SMILES for 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde is CNC(CO)C(C)(C)c1ccccc1N.Cc1ncc(COc2ccc3oc(C)c(C=O)c3c2)s1.
What is the InChIKey of 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde?
The InChIKey is HLLOCNGODGEKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S.C12H20N2O/c1-9-14(7-17)13-5-11(3-4-15(13)19-9)18-8-12-6-16-10(2)20-12;1-12(2,11(8-15)14-3)9-6-4-5-7-10(9)13/h3-7H,8H2,1-2H3;4-7,11,14-15H,8,13H2,1-3H3.
What are the key properties of 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde?
3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde has a molecular weight of 495.65 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-3-methyl-2-(methylamino)butan-1-ol;2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbaldehyde is sourced from PubChem (CID 163379991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).