(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol

C13H21NO4 — CID 2421328

IUPAC(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol
SMILESCOC(CNC[C@@H](O)COc1ccccc1)OC
InChIInChI=1S/C13H21NO4/c1-16-13(17-2)9-14-8-11(15)10-18-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyZLQKWLXPAJVODN-LLVKDONJSA-N
MW255.31 g/mol
LogP0.63
Rot. Bonds9

About (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol

(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol (PubChem CID 2421328) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol
PubChem CID2421328
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol
SMILESCOC(CNC[C@@H](O)COc1ccccc1)OC
InChIInChI=1S/C13H21NO4/c1-16-13(17-2)9-14-8-11(15)10-18-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyZLQKWLXPAJVODN-LLVKDONJSA-N
XLogP0.63
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-(2-aminopropylamino)-3-phenoxypropan-2-ol
CID 54410968
(2R)-1-[[3-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-2,2-dimethylpropyl]amino]-3-phenoxypropan-2-ol
CID 40580003
1-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpropan-2-ol
CID 63239730
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(iodoamino)-3-phenoxypropan-2-ol
CID 89357647
1-[(2-methylcyclopropyl)methylamino]-3-phenoxypropan-2-ol
CID 113463781
1-[(4-methylphenyl)methylamino]-3-phenoxypropan-2-ol
CID 54856606
3-[(2-hydroxy-3-phenoxypropyl)amino]-2,2-dimethylpropan-1-ol
CID 115359754
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
1-(4-methoxyphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 559347

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol?
The IUPAC name of (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol (CID 2421328) is (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol.
What is the SMILES notation for (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol?
The canonical SMILES for (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol is COC(CNC[C@@H](O)COc1ccccc1)OC.
What is the InChIKey of (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol?
The InChIKey is ZLQKWLXPAJVODN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21NO4/c1-16-13(17-2)9-14-8-11(15)10-18-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol?
(2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol has a molecular weight of 255.31 g/mol, XLogP of 0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,2-dimethoxyethylamino)-3-phenoxypropan-2-ol is sourced from PubChem (CID 2421328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).