2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol

C17H17NO4 — CID 175587008

IUPAC2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol
SMILESCNCCc1ccc(O)cc1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C9H13NO.C8H4O3/c1-10-7-6-8-2-4-9(11)5-3-8;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-5,10-11H,6-7H2,1H3;1-4H
InChIKeyZMOIOXDVSMTFKF-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.15
Rot. Bonds3

About 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol

2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol (PubChem CID 175587008) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol
PubChem CID175587008
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol
SMILESCNCCc1ccc(O)cc1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C9H13NO.C8H4O3/c1-10-7-6-8-2-4-9(11)5-3-8;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-5,10-11H,6-7H2,1H3;1-4H
InChIKeyZMOIOXDVSMTFKF-UHFFFAOYSA-N
XLogP2.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-(methylamino)ethyl]phenoxy]phenol
CID 11514269
2-(1H-indol-3-yl)-N-methylethanamine;4-[2-(methylamino)ethyl]phenol
CID 143831830
N-methylmethanamine;N-methyl-2-phenylethanamine
CID 22563284
N-[(4-hydroxyphenyl)methyl]-2-[2-(methylamino)ethyl]benzamide
CID 114332137
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
2-benzofuran-1,3-dione
CID 163894732
lithium;hydride;N-methyl-2-phenylethanamine
CID 174675590
N-methyl-2-phenylethanamine;ytterbium(3+);trifluoride
CID 175294830
2-benzofuran-1,3-dione;ethane;propane
CID 91608967
benzene;2-benzofuran-1,3-dione;ethane;propane
CID 158385205
2-benzofuran-1,3-dione;ethane;molecular iodine
CID 160781594
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylacetamide
CID 11857553

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol?
The IUPAC name of 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol (CID 175587008) is 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol.
What is the SMILES notation for 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol?
The canonical SMILES for 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol is CNCCc1ccc(O)cc1.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol?
The InChIKey is ZMOIOXDVSMTFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C8H4O3/c1-10-7-6-8-2-4-9(11)5-3-8;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-5,10-11H,6-7H2,1H3;1-4H.
What are the key properties of 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol?
2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol has a molecular weight of 299.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;4-[2-(methylamino)ethyl]phenol is sourced from PubChem (CID 175587008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).