(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol

C18H31NO5 — CID 7998050

IUPAC(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(CCO)CCO)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO5/c1-18(2,3)16-11-15(23-4)5-6-17(16)24-13-14(22)12-19(7-9-20)8-10-21/h5-6,11,14,20-22H,7-10,12-13H2,1-4H3/t14-/m0/s1
InChIKeyBYINXSWQNYJQKF-AWEZNQCLSA-N
MW341.45 g/mol
LogP1.02
Rot. Bonds10

About (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol

(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol (PubChem CID 7998050) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
PubChem CID7998050
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OC[C@@H](O)CN(CCO)CCO)c(C(C)(C)C)c1
InChIInChI=1S/C18H31NO5/c1-18(2,3)16-11-15(23-4)5-6-17(16)24-13-14(22)12-19(7-9-20)8-10-21/h5-6,11,14,20-22H,7-10,12-13H2,1-4H3/t14-/m0/s1
InChIKeyBYINXSWQNYJQKF-AWEZNQCLSA-N
XLogP1.02
TPSA82.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
[(2S)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 100798601
1-(2-tert-butyl-4-methoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 43090696
2-[[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 39915376
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34887004
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 41135244
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 7998304
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572
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
1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
CID 21237867
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium
CID 2129327

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol (CID 7998050) is (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol is COc1ccc(OC[C@@H](O)CN(CCO)CCO)c(C(C)(C)C)c1.
What is the InChIKey of (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol?
The InChIKey is BYINXSWQNYJQKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31NO5/c1-18(2,3)16-11-15(23-4)5-6-17(16)24-13-14(22)12-19(7-9-20)8-10-21/h5-6,11,14,20-22H,7-10,12-13H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol?
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol has a molecular weight of 341.45 g/mol, XLogP of 1.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 7998050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).