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

C23H33NO3 — CID 34887004

IUPAC(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN(CCO)Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H33NO3/c1-18-10-11-22(21(14-18)23(2,3)4)27-17-20(26)16-24(12-13-25)15-19-8-6-5-7-9-19/h5-11,14,20,25-26H,12-13,15-17H2,1-4H3/t20-/m1/s1
InChIKeyIKQSZGYUGSPOJM-HXUWFJFHSA-N
MW371.52 g/mol
LogP3.53
Rot. Bonds9

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

(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol (PubChem CID 34887004) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
PubChem CID34887004
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@H](O)CN(CCO)Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C23H33NO3/c1-18-10-11-22(21(14-18)23(2,3)4)27-17-20(26)16-24(12-13-25)15-19-8-6-5-7-9-19/h5-11,14,20,25-26H,12-13,15-17H2,1-4H3/t20-/m1/s1
InChIKeyIKQSZGYUGSPOJM-HXUWFJFHSA-N
XLogP3.53
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572
1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
CID 21237867
1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 2770333
(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2,3-dimethylphenoxy)propan-2-ol
CID 27332155
(2S)-1-[bis(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methoxyphenoxy)propan-2-ol
CID 7998050
1-[4-[(2R)-3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2577019
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol (CID 34887004) is (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol is Cc1ccc(OC[C@H](O)CN(CCO)Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol?
The InChIKey is IKQSZGYUGSPOJM-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H33NO3/c1-18-10-11-22(21(14-18)23(2,3)4)27-17-20(26)16-24(12-13-25)15-19-8-6-5-7-9-19/h5-11,14,20,25-26H,12-13,15-17H2,1-4H3/t20-/m1/s1.
What are the key properties of (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol?
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol has a molecular weight of 371.52 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 34887004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).