(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol

C13H21NO3 — CID 7830763

IUPAC(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CNC[C@H](C)O
InChIInChI=1S/C13H21NO3/c1-10-5-3-4-6-13(10)17-9-12(16)8-14-7-11(2)15/h3-6,11-12,14-16H,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyKTYRLWDXPLJGJZ-RYUDHWBXSA-N
MW239.32 g/mol
LogP0.71
Rot. Bonds7

About (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol

(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 7830763) has the molecular formula C13H21NO3 and a molecular weight of 239.32 g/mol. Its IUPAC name is (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID7830763
Molecular FormulaC13H21NO3
Molecular Weight239.32 g/mol
Exact Mass239.15
IUPAC Name(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@@H](O)CNC[C@H](C)O
InChIInChI=1S/C13H21NO3/c1-10-5-3-4-6-13(10)17-9-12(16)8-14-7-11(2)15/h3-6,11-12,14-16H,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyKTYRLWDXPLJGJZ-RYUDHWBXSA-N
XLogP0.71
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylbutylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60633605
1-(4-methylpentylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60745192
1-(2-methylphenoxy)-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 60632285
1-(3-aminopropylamino)-3-(2-methylphenoxy)propan-2-ol
CID 62273853
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
1-[(4-fluorophenyl)methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 60632137
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
1-(2,2-dimethylhydrazinyl)-3-(2-methylphenoxy)propan-2-ol
CID 83014355
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-(2-fluoro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 107657511
1-(4-methylpentan-2-ylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60902172
1-(2-methylphenoxy)-3-(pyridin-2-ylmethylamino)propan-2-ol
CID 60634071

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 7830763) is (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@@H](O)CNC[C@H](C)O.
What is the InChIKey of (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is KTYRLWDXPLJGJZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10-5-3-4-6-13(10)17-9-12(16)8-14-7-11(2)15/h3-6,11-12,14-16H,7-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol?
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 239.32 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 7830763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).