3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol

C24H27NO5 — CID 102054995

IUPAC3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol
SMILESCc1c(C)c(-c2ccc(OCCOCCN)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C24H27NO5/c1-15-16(2)22(18-5-9-20(10-6-18)30-14-13-29-12-11-25)24(28)23(27)21(15)17-3-7-19(26)8-4-17/h3-10,26-28H,11-14,25H2,1-2H3
InChIKeyWZSOPJZWJYSGQR-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.11
Rot. Bonds8

About 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol

3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol (PubChem CID 102054995) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol.

Molecular Properties

Compound Name3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol
PubChem CID102054995
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol
SMILESCc1c(C)c(-c2ccc(OCCOCCN)cc2)c(O)c(O)c1-c1ccc(O)cc1
InChIInChI=1S/C24H27NO5/c1-15-16(2)22(18-5-9-20(10-6-18)30-14-13-29-12-11-25)24(28)23(27)21(15)17-3-7-19(26)8-4-17/h3-10,26-28H,11-14,25H2,1-2H3
InChIKeyWZSOPJZWJYSGQR-UHFFFAOYSA-N
XLogP4.11
TPSA105.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 71104188
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine;hydrochloride
CID 171705519
4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]phenol
CID 104564324
4-[2-(2-hydroxyethoxy)ethoxy]phenol;tungsten
CID 58924724
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
2-[2-(4-fluorophenoxy)ethoxy]ethanamine
CID 28749658
N-[4-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]hydroxylamine
CID 177015138
4-[2-(2-aminoethoxy)ethoxy]benzamide
CID 82146872
4-[4-[2-[2-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenol
CID 22020843
6-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]naphthalen-2-ol
CID 25112991
2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethanamine
CID 28749749
4-[2-(4-methylphenoxy)ethoxy]butyl N-methylcarbamate
CID 166004699

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol?
The IUPAC name of 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol (CID 102054995) is 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol.
What is the SMILES notation for 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol?
The canonical SMILES for 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol is Cc1c(C)c(-c2ccc(OCCOCCN)cc2)c(O)c(O)c1-c1ccc(O)cc1.
What is the InChIKey of 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol?
The InChIKey is WZSOPJZWJYSGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-15-16(2)22(18-5-9-20(10-6-18)30-14-13-29-12-11-25)24(28)23(27)21(15)17-3-7-19(26)8-4-17/h3-10,26-28H,11-14,25H2,1-2H3.
What are the key properties of 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol?
3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol has a molecular weight of 409.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-aminoethoxy)ethoxy]phenyl]-6-(4-hydroxyphenyl)-4,5-dimethylbenzene-1,2-diol is sourced from PubChem (CID 102054995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).