1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol

C26H31NO3 — CID 69304223

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol
SMILESCN(C)CCOc1ccc(C(O)CC(CO)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31NO3/c1-27(2)17-18-30-24-15-13-21(14-16-24)25(29)19-26(20-28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25,28-29H,17-20H2,1-2H3
InChIKeyOMDXIOOWKVIRAB-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.03
Rot. Bonds10

About 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol

1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol (PubChem CID 69304223) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol
PubChem CID69304223
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol
SMILESCN(C)CCOc1ccc(C(O)CC(CO)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H31NO3/c1-27(2)17-18-30-24-15-13-21(14-16-24)25(29)19-26(20-28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25,28-29H,17-20H2,1-2H3
InChIKeyOMDXIOOWKVIRAB-UHFFFAOYSA-N
XLogP4.03
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[4-(1-phenylprop-2-enyl)phenoxy]ethanamine
CID 143961107
1-(4-butoxyphenyl)-3-(dimethylamino)propan-1-ol
CID 82073798
2-[2-(dimethylamino)ethoxy]-1-(4-phenoxyphenyl)ethanol
CID 3076594
2,2-diphenylpentane-1,4-diol
CID 135025733
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-2-en-1-ol
CID 123847593
(1S)-1-[4-(2-phenoxyethoxy)phenyl]propan-1-ol
CID 78932191
1-[4-[2-(dimethylamino)ethoxy]phenyl]-1-[4-(methoxymethoxy)phenyl]-2-phenylpent-4-en-2-ol
CID 101045475
[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate
CID 13298061
3-[4-[2-(dimethylamino)ethoxy]phenyl]-2,3-dihydroxypropanenitrile
CID 171871163
2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine
CID 69003301
(1S)-2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-phenylethanol
CID 2106515

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol?
The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol (CID 69304223) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol is CN(C)CCOc1ccc(C(O)CC(CO)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol?
The InChIKey is OMDXIOOWKVIRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-27(2)17-18-30-24-15-13-21(14-16-24)25(29)19-26(20-28,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-16,25,28-29H,17-20H2,1-2H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol?
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol has a molecular weight of 405.54 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol is sourced from PubChem (CID 69304223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).