1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane

C47H71N3O9 — CID 158405174

IUPAC1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane
SMILESC.COc1ccc(C(C)(C)c2ccc(OCC(O)CN(CCN)CCO)cc2)cc1.COc1ccc(C(C)(C)c2ccc(OCC(O)CN(CCO)CCO)cc2)cc1
InChIInChI=1S/C23H34N2O4.C23H33NO5.CH4/c1-23(2,18-4-8-21(28-3)9-5-18)19-6-10-22(11-7-19)29-17-20(27)16-25(13-12-24)14-15-26;1-23(2,18-4-8-21(28-3)9-5-18)19-6-10-22(11-7-19)29-17-20(27)16-24(12-14-25)13-15-26;/h4-11,20,26-27H,12-17,24H2,1-3H3;4-11,20,25-27H,12-17H2,1-3H3;1H4
InChIKeyGYPGAJVCMUXJPH-UHFFFAOYSA-N
MW822.10 g/mol
LogP4.70
Rot. Bonds24

About 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane

1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane (PubChem CID 158405174) has the molecular formula C47H71N3O9 and a molecular weight of 822.10 g/mol. Its IUPAC name is 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane.

Molecular Properties

Compound Name1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane
PubChem CID158405174
Molecular FormulaC47H71N3O9
Molecular Weight822.10 g/mol
Exact Mass821.52
IUPAC Name1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane
SMILESC.COc1ccc(C(C)(C)c2ccc(OCC(O)CN(CCN)CCO)cc2)cc1.COc1ccc(C(C)(C)c2ccc(OCC(O)CN(CCO)CCO)cc2)cc1
InChIInChI=1S/C23H34N2O4.C23H33NO5.CH4/c1-23(2,18-4-8-21(28-3)9-5-18)19-6-10-22(11-7-19)29-17-20(27)16-25(13-12-24)14-15-26;1-23(2,18-4-8-21(28-3)9-5-18)19-6-10-22(11-7-19)29-17-20(27)16-24(12-14-25)13-15-26;/h4-11,20,26-27H,12-17,24H2,1-3H3;4-11,20,25-27H,12-17H2,1-3H3;1H4
InChIKeyGYPGAJVCMUXJPH-UHFFFAOYSA-N
XLogP4.70
TPSA170.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.10
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane with MolForge

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Related Compounds

1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]pentan-2-ol
CID 71211206
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 7998050
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
1-[bis(2-hydroxyethyl)amino]-3-phenoxypropan-2-ol
CID 3721527
1-(4-aminophenoxy)-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444137
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
(2S)-1-amino-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 9159184
(Z)-3-amino-2-[amino-[3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]amino]but-2-en-1-ol;ethane
CID 145119684
1-[bis(2-hydroxyethyl)amino]-3-[[3-[2-[4-[2-hydroxy-3-[2-(2-hydroxy-3-methoxypropoxy)phenoxy]propoxy]phenyl]propan-2-yl]-7-methyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]oxy]propan-2-ol
CID 155365132
(2S)-1-[2-hydroxyethyl(propyl)amino]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 95232031
1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 58779484
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246

Frequently Asked Questions

What is the IUPAC name of 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane?
The IUPAC name of 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane (CID 158405174) is 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane.
What is the SMILES notation for 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane?
The canonical SMILES for 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane is C.COc1ccc(C(C)(C)c2ccc(OCC(O)CN(CCN)CCO)cc2)cc1.COc1ccc(C(C)(C)c2ccc(OCC(O)CN(CCO)CCO)cc2)cc1.
What is the InChIKey of 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane?
The InChIKey is GYPGAJVCMUXJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4.C23H33NO5.CH4/c1-23(2,18-4-8-21(28-3)9-5-18)19-6-10-22(11-7-19)29-17-20(27)16-25(13-12-24)14-15-26;1-23(2,18-4-8-21(28-3)9-5-18)19-6-10-22(11-7-19)29-17-20(27)16-24(12-14-25)13-15-26;/h4-11,20,26-27H,12-17,24H2,1-3H3;4-11,20,25-27H,12-17H2,1-3H3;1H4.
What are the key properties of 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane?
1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane has a molecular weight of 822.10 g/mol, XLogP of 4.70, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-aminoethyl(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;1-[bis(2-hydroxyethyl)amino]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;methane is sourced from PubChem (CID 158405174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).