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

C13H21NO2 — CID 115122267

IUPAC3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol
SMILESCCc1ccc(CCNCC(O)CO)cc1
InChIInChI=1S/C13H21NO2/c1-2-11-3-5-12(6-4-11)7-8-14-9-13(16)10-15/h3-6,13-16H,2,7-10H2,1H3
InChIKeyDCDVBVGZDKEVCX-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.73
Rot. Bonds7

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

3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol (PubChem CID 115122267) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol
PubChem CID115122267
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol
SMILESCCc1ccc(CCNCC(O)CO)cc1
InChIInChI=1S/C13H21NO2/c1-2-11-3-5-12(6-4-11)7-8-14-9-13(16)10-15/h3-6,13-16H,2,7-10H2,1H3
InChIKeyDCDVBVGZDKEVCX-UHFFFAOYSA-N
XLogP0.73
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol
CID 70596996
1-[2-(4-fluorophenyl)ethylamino]butan-2-ol
CID 60886872
(2S)-3-(2-thiophen-3-ylethylamino)propane-1,2-diol
CID 61474151
2-[2-(4-ethylphenyl)ethylamino]ethanol
CID 94679941
3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propane-1,2-diol
CID 70584984
3-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]propane-1,2-diol
CID 115122359
6-[2-(2,3-dihydroxypropylamino)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 115122348
N-[2-(4-ethylphenyl)ethyl]propan-1-amine
CID 62550246
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol
CID 115122353
(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol
CID 106104702
(2S)-3-(4-butylanilino)propane-1,2-diol
CID 61149579

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol?
The IUPAC name of 3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol (CID 115122267) is 3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol.
What is the SMILES notation for 3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol?
The canonical SMILES for 3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol is CCc1ccc(CCNCC(O)CO)cc1.
What is the InChIKey of 3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol?
The InChIKey is DCDVBVGZDKEVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-11-3-5-12(6-4-11)7-8-14-9-13(16)10-15/h3-6,13-16H,2,7-10H2,1H3.
What are the key properties of 3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol?
3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol has a molecular weight of 223.32 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylphenyl)ethylamino]propane-1,2-diol is sourced from PubChem (CID 115122267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).