(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol

C13H21NO4 — CID 61172770

IUPAC(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol
SMILESCOc1ccc(C(C)NC[C@H](O)CO)cc1OC
InChIInChI=1S/C13H21NO4/c1-9(14-7-11(16)8-15)10-4-5-12(17-2)13(6-10)18-3/h4-6,9,11,14-16H,7-8H2,1-3H3/t9?,11-/m0/s1
InChIKeyFZFICYDLTBYIFF-UMJHXOGRSA-N
MW255.31 g/mol
LogP0.71
Rot. Bonds7

About (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol

(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol (PubChem CID 61172770) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol
PubChem CID61172770
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol
SMILESCOc1ccc(C(C)NC[C@H](O)CO)cc1OC
InChIInChI=1S/C13H21NO4/c1-9(14-7-11(16)8-15)10-4-5-12(17-2)13(6-10)18-3/h4-6,9,11,14-16H,7-8H2,1-3H3/t9?,11-/m0/s1
InChIKeyFZFICYDLTBYIFF-UMJHXOGRSA-N
XLogP0.71
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
CID 61172596
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
2-[1-(3,4-dimethoxyphenyl)ethylamino]-1-thiophen-3-ylethanol
CID 103717090
N'-[1-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107441990
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 62331698
2-[1-(3,4-dimethoxyphenyl)ethylamino]butan-1-ol
CID 43207184
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 65036741
(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
3-[1-(4-iodophenyl)ethylamino]propane-1,2-diol
CID 66175909
3-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]propane-1,2-diol
CID 82851067
N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
CID 60890070

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol?
The IUPAC name of (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol (CID 61172770) is (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol is COc1ccc(C(C)NC[C@H](O)CO)cc1OC.
What is the InChIKey of (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol?
The InChIKey is FZFICYDLTBYIFF-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(14-7-11(16)8-15)10-4-5-12(17-2)13(6-10)18-3/h4-6,9,11,14-16H,7-8H2,1-3H3/t9?,11-/m0/s1.
What are the key properties of (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol?
(2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol has a molecular weight of 255.31 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-(3,4-dimethoxyphenyl)ethylamino]propane-1,2-diol is sourced from PubChem (CID 61172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).