(1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol

C14H23NO3 — CID 102421960

IUPAC(1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol
SMILESCOC(CN(C)[C@@H](C)[C@H](O)c1ccccc1)OC
InChIInChI=1S/C14H23NO3/c1-11(15(2)10-13(17-3)18-4)14(16)12-8-6-5-7-9-12/h5-9,11,13-14,16H,10H2,1-4H3/t11-,14-/m0/s1
InChIKeyFLQDQQNGIQVQDG-FZMZJTMJSA-N
MW253.34 g/mol
LogP1.66
Rot. Bonds7

About (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol

(1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol (PubChem CID 102421960) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol
PubChem CID102421960
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol
SMILESCOC(CN(C)[C@@H](C)[C@H](O)c1ccccc1)OC
InChIInChI=1S/C14H23NO3/c1-11(15(2)10-13(17-3)18-4)14(16)12-8-6-5-7-9-12/h5-9,11,13-14,16H,10H2,1-4H3/t11-,14-/m0/s1
InChIKeyFLQDQQNGIQVQDG-FZMZJTMJSA-N
XLogP1.66
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
(1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol
CID 86342127
1-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propan-2-one
CID 85280198
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
methyl 2-[[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]acetyl]amino]acetate
CID 100956994
2-[methyl-[(2-propan-2-yloxyphenyl)methyl]amino]-1-phenylpropan-1-ol
CID 54856739
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylpropan-1-ol
CID 54856639
2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]acetohydrazide
CID 26416444
(1R,2R)-2-[[(Z)-1-hydroxyprop-1-enyl]-methylamino]-1-phenylpropan-1-ol
CID 154709329
(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol
CID 11256082

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol (CID 102421960) is (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol is COC(CN(C)[C@@H](C)[C@H](O)c1ccccc1)OC.
What is the InChIKey of (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol?
The InChIKey is FLQDQQNGIQVQDG-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H23NO3/c1-11(15(2)10-13(17-3)18-4)14(16)12-8-6-5-7-9-12/h5-9,11,13-14,16H,10H2,1-4H3/t11-,14-/m0/s1.
What are the key properties of (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol?
(1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol has a molecular weight of 253.34 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol is sourced from PubChem (CID 102421960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).