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

C18H31NO3 — CID 41104142

IUPAC(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol
SMILESCCN(CCO)C[C@H](O)COc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C18H31NO3/c1-6-19(9-10-20)12-16(21)13-22-17-8-7-15(11-14(17)2)18(3,4)5/h7-8,11,16,20-21H,6,9-10,12-13H2,1-5H3/t16-/m0/s1
InChIKeyLNANMGAEWQKWLV-INIZCTEOSA-N
MW309.45 g/mol
LogP2.35
Rot. Bonds8

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

(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol (PubChem CID 41104142) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol
PubChem CID41104142
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol
SMILESCCN(CCO)C[C@H](O)COc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C18H31NO3/c1-6-19(9-10-20)12-16(21)13-22-17-8-7-15(11-14(17)2)18(3,4)5/h7-8,11,16,20-21H,6,9-10,12-13H2,1-5H3/t16-/m0/s1
InChIKeyLNANMGAEWQKWLV-INIZCTEOSA-N
XLogP2.35
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 110877511
1-[bis(2-hydroxyethyl)amino]-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44828171
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
(2S)-1-[butyl(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 95231993
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 7998050
1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 2770333
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34887004
1-[2-(bromomethyl)pentoxy]-4-tert-butyl-2-methylbenzene
CID 65011104
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572
1-(2,4-ditert-butylphenoxy)pentan-2-ol
CID 63470439

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol (CID 41104142) is (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol is CCN(CCO)C[C@H](O)COc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol?
The InChIKey is LNANMGAEWQKWLV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31NO3/c1-6-19(9-10-20)12-16(21)13-22-17-8-7-15(11-14(17)2)18(3,4)5/h7-8,11,16,20-21H,6,9-10,12-13H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol?
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol has a molecular weight of 309.45 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol is sourced from PubChem (CID 41104142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).