1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol

C28H35NO4 — CID 3027738

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol
SMILESCCC(c1ccc(OC)cc1)C(O)(c1ccc(OC)cc1)c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C28H35NO4/c1-6-27(21-7-13-24(31-4)14-8-21)28(30,22-9-15-25(32-5)16-10-22)23-11-17-26(18-12-23)33-20-19-29(2)3/h7-18,27,30H,6,19-20H2,1-5H3
InChIKeyYDMYLFYYOWKETH-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.07
Rot. Bonds11

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol

1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol (PubChem CID 3027738) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol
PubChem CID3027738
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol
SMILESCCC(c1ccc(OC)cc1)C(O)(c1ccc(OC)cc1)c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C28H35NO4/c1-6-27(21-7-13-24(31-4)14-8-21)28(30,22-9-15-25(32-5)16-10-22)23-11-17-26(18-12-23)33-20-19-29(2)3/h7-18,27,30H,6,19-20H2,1-5H3
InChIKeyYDMYLFYYOWKETH-UHFFFAOYSA-N
XLogP5.07
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylbutan-1-ol
CID 20558061
N-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methoxy-N-methylaniline
CID 110455054
[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate
CID 13298061
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
2-[4-[2-(4-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylethanamine
CID 171715461
1-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-methylpropan-2-ol
CID 78927381
tris[1,1,2-tris(4-methoxyphenyl)butyl] borate
CID 87849881
N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 60686611
1-(dimethylamino)-3-(4-methoxyphenyl)hexan-3-ol
CID 3242685
(2S)-2-amino-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbutanamide
CID 79024598
[bis[2-(4-methoxyphenoxy)ethyl]amino]methanedithiol
CID 58131449
1-tert-butyl-4-[(1S)-1-(4-methoxyphenyl)propyl]benzene
CID 137362247

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol?
The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol (CID 3027738) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol is CCC(c1ccc(OC)cc1)C(O)(c1ccc(OC)cc1)c1ccc(OCCN(C)C)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol?
The InChIKey is YDMYLFYYOWKETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-6-27(21-7-13-24(31-4)14-8-21)28(30,22-9-15-25(32-5)16-10-22)23-11-17-26(18-12-23)33-20-19-29(2)3/h7-18,27,30H,6,19-20H2,1-5H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol?
1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol has a molecular weight of 449.59 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol is sourced from PubChem (CID 3027738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).