(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol

C15H25NO2 — CID 780164

IUPAC(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
SMILESCc1cc(C)cc(OC[C@@H](O)CNC(C)(C)C)c1
InChIInChI=1S/C15H25NO2/c1-11-6-12(2)8-14(7-11)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3/t13-/m0/s1
InChIKeySVRNKKXQQOZVBZ-ZDUSSCGKSA-N
MW251.37 g/mol
LogP2.43
Rot. Bonds5

About (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol

(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol (PubChem CID 780164) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
PubChem CID780164
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
SMILESCc1cc(C)cc(OC[C@@H](O)CNC(C)(C)C)c1
InChIInChI=1S/C15H25NO2/c1-11-6-12(2)8-14(7-11)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3/t13-/m0/s1
InChIKeySVRNKKXQQOZVBZ-ZDUSSCGKSA-N
XLogP2.43
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 44785140
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
CID 21237849
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol
CID 65106826
1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760352
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(3,5-dimethylphenoxy)-3-(3-methylbutan-2-ylamino)propan-2-ol
CID 60632289
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
CID 103566629
1-(tert-butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol;hydrochloride
CID 2770422
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247253

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol (CID 780164) is (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol is Cc1cc(C)cc(OC[C@@H](O)CNC(C)(C)C)c1.
What is the InChIKey of (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol?
The InChIKey is SVRNKKXQQOZVBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H25NO2/c1-11-6-12(2)8-14(7-11)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3/t13-/m0/s1.
What are the key properties of (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol?
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol has a molecular weight of 251.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 780164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).