2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione

C22H17NO3 — CID 67471932

IUPAC2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione
SMILESCNc1ccc(OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO3/c1-23-15-7-9-16(10-8-15)26-13-14-6-11-19-20(12-14)22(25)18-5-3-2-4-17(18)21(19)24/h2-12,23H,13H2,1H3
InChIKeyIGMZXESRHQBARU-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.08
Rot. Bonds4

About 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione

2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione (PubChem CID 67471932) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione
PubChem CID67471932
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione
SMILESCNc1ccc(OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H17NO3/c1-23-15-7-9-16(10-8-15)26-13-14-6-11-19-20(12-14)22(25)18-5-3-2-4-17(18)21(19)24/h2-12,23H,13H2,1H3
InChIKeyIGMZXESRHQBARU-UHFFFAOYSA-N
XLogP4.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-phenylmethoxyaniline;hydrochloride
CID 75481675
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
4-[(3-methoxyphenyl)methoxy]-N-methylaniline
CID 39205064
2-(aminooxymethyl)anthracene-9,10-dione
CID 11402535
2-(3-methylbutan-2-yloxymethyl)anthracene-9,10-dione
CID 138749434
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
4-[[4-(methylamino)phenoxy]methyl]benzamide
CID 54908957
2-propylanthracene-9,10-dione
CID 22643716
2-[4-[(3-chlorophenyl)methoxy]anilino]naphthalene-1,4-dione
CID 162676522
4-[(3-bromo-5-fluorophenyl)methoxy]-N-methylaniline
CID 79708992
4-[(5-bromothiophen-3-yl)methoxy]-N-methylaniline
CID 61026935
3-ethylfluoren-9-one
CID 11344805

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione?
The IUPAC name of 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione (CID 67471932) is 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione.
What is the SMILES notation for 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione?
The canonical SMILES for 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione is CNc1ccc(OCc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione?
The InChIKey is IGMZXESRHQBARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-23-15-7-9-16(10-8-15)26-13-14-6-11-19-20(12-14)22(25)18-5-3-2-4-17(18)21(19)24/h2-12,23H,13H2,1H3.
What are the key properties of 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione?
2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione has a molecular weight of 343.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methylamino)phenoxy]methyl]anthracene-9,10-dione is sourced from PubChem (CID 67471932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).