(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol

C13H21NO3 — CID 51432607

IUPAC(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
SMILESCCOc1cc(CNC[C@H](C)O)ccc1OC
InChIInChI=1S/C13H21NO3/c1-4-17-13-7-11(5-6-12(13)16-3)9-14-8-10(2)15/h5-7,10,14-15H,4,8-9H2,1-3H3/t10-/m0/s1
InChIKeyLMMYOKIGQFGZSX-JTQLQIEISA-N
MW239.31 g/mol
LogP1.56
Rot. Bonds7

About (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol

(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol (PubChem CID 51432607) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
PubChem CID51432607
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
SMILESCCOc1cc(CNC[C@H](C)O)ccc1OC
InChIInChI=1S/C13H21NO3/c1-4-17-13-7-11(5-6-12(13)16-3)9-14-8-10(2)15/h5-7,10,14-15H,4,8-9H2,1-3H3/t10-/m0/s1
InChIKeyLMMYOKIGQFGZSX-JTQLQIEISA-N
XLogP1.56
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 4717598
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 22226486
(2R)-1-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propan-2-ol
CID 7991496
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 4721212
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 17295735
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
1-(4-chlorophenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylamino]ethanol
CID 110885649
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
1-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-2-ol
CID 115623406
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol (CID 51432607) is (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol is CCOc1cc(CNC[C@H](C)O)ccc1OC.
What is the InChIKey of (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol?
The InChIKey is LMMYOKIGQFGZSX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-17-13-7-11(5-6-12(13)16-3)9-14-8-10(2)15/h5-7,10,14-15H,4,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol?
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol has a molecular weight of 239.31 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 51432607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).