2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol

C25H32N2O2 — CID 175043739

IUPAC2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol
SMILESC=CCc1cc(-c2ccc3oc(C)cc3c2)c(O)c(C(NCCC)NCCC)c1
InChIInChI=1S/C25H32N2O2/c1-5-8-18-14-21(19-9-10-23-20(16-19)13-17(4)29-23)24(28)22(15-18)25(26-11-6-2)27-12-7-3/h5,9-10,13-16,25-28H,1,6-8,11-12H2,2-4H3
InChIKeyTVHGZZYASURNGR-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.84
Rot. Bonds10

About 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol

2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol (PubChem CID 175043739) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol
PubChem CID175043739
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol
SMILESC=CCc1cc(-c2ccc3oc(C)cc3c2)c(O)c(C(NCCC)NCCC)c1
InChIInChI=1S/C25H32N2O2/c1-5-8-18-14-21(19-9-10-23-20(16-19)13-17(4)29-23)24(28)22(15-18)25(26-11-6-2)27-12-7-3/h5,9-10,13-16,25-28H,1,6-8,11-12H2,2-4H3
InChIKeyTVHGZZYASURNGR-UHFFFAOYSA-N
XLogP5.84
TPSA57.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol?
The IUPAC name of 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol (CID 175043739) is 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol.
What is the SMILES notation for 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol?
The canonical SMILES for 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol is C=CCc1cc(-c2ccc3oc(C)cc3c2)c(O)c(C(NCCC)NCCC)c1.
What is the InChIKey of 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol?
The InChIKey is TVHGZZYASURNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-5-8-18-14-21(19-9-10-23-20(16-19)13-17(4)29-23)24(28)22(15-18)25(26-11-6-2)27-12-7-3/h5,9-10,13-16,25-28H,1,6-8,11-12H2,2-4H3.
What are the key properties of 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol?
2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol has a molecular weight of 392.54 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(propylamino)methyl]-6-(2-methyl-1-benzofuran-5-yl)-4-prop-2-enylphenol is sourced from PubChem (CID 175043739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).