1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol

C17H29NO3 — CID 110877511

IUPAC1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)CN(C)CCO
InChIInChI=1S/C17H29NO3/c1-13-10-14(17(2,3)4)6-7-16(13)21-12-15(20)11-18(5)8-9-19/h6-7,10,15,19-20H,8-9,11-12H2,1-5H3
InChIKeyFIUKIPYADYDEFT-UHFFFAOYSA-N
MW295.42 g/mol
LogP1.96
Rot. Bonds7

About 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol

1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol (PubChem CID 110877511) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
PubChem CID110877511
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
SMILESCc1cc(C(C)(C)C)ccc1OCC(O)CN(C)CCO
InChIInChI=1S/C17H29NO3/c1-13-10-14(17(2,3)4)6-7-16(13)21-12-15(20)11-18(5)8-9-19/h6-7,10,15,19-20H,8-9,11-12H2,1-5H3
InChIKeyFIUKIPYADYDEFT-UHFFFAOYSA-N
XLogP1.96
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol
CID 41104142
1-[2-hydroxyethyl(methyl)amino]-3-[4-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]phenoxy]propan-2-ol
CID 3638612
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
1-[bis(2-hydroxyethyl)amino]-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44828171
(2R)-1-[2-hydroxyethyl(methyl)amino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 95232149
2-[[2-(5-tert-butyl-2-methoxyphenyl)-2-chloroethyl]-methylamino]ethanol
CID 82215489
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 2770333
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
CID 7872632
(2R)-1-(4-tert-butyl-2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 2086476
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 7998050
3-[4-[3-[4-(3-hydroxy-4,4-dimethylpent-1-enyl)phenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 69334359

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol?
The IUPAC name of 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol (CID 110877511) is 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol.
What is the SMILES notation for 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol?
The canonical SMILES for 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol is Cc1cc(C(C)(C)C)ccc1OCC(O)CN(C)CCO.
What is the InChIKey of 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol?
The InChIKey is FIUKIPYADYDEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13-10-14(17(2,3)4)6-7-16(13)21-12-15(20)11-18(5)8-9-19/h6-7,10,15,19-20H,8-9,11-12H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol?
1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol has a molecular weight of 295.42 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 110877511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).