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

C13H21NO2 — CID 115724144

IUPAC2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol
SMILESCc1cccc(C(C)NC(CO)CO)c1C
InChIInChI=1S/C13H21NO2/c1-9-5-4-6-13(10(9)2)11(3)14-12(7-15)8-16/h4-6,11-12,14-16H,7-8H2,1-3H3
InChIKeyVVSNXIXRLHUJLT-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.31
Rot. Bonds5

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

2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol (PubChem CID 115724144) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol
PubChem CID115724144
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol
SMILESCc1cccc(C(C)NC(CO)CO)c1C
InChIInChI=1S/C13H21NO2/c1-9-5-4-6-13(10(9)2)11(3)14-12(7-15)8-16/h4-6,11-12,14-16H,7-8H2,1-3H3
InChIKeyVVSNXIXRLHUJLT-UHFFFAOYSA-N
XLogP1.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-[[(1S)-1-(2,3-dimethylphenyl)ethyl]amino]pentan-1-ol
CID 99849214
N-[1-(2,3-dimethylphenyl)ethyl]propan-2-amine
CID 115705431
2-[1-(2-methylphenyl)ethylamino]butan-1-ol
CID 43207147
(2R)-2-[[(1S)-1-(2-methylphenyl)ethyl]amino]butan-1-ol
CID 28724030
2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol
CID 96979742
2-[1-[2-(trifluoromethyl)phenyl]ethylamino]propane-1,3-diol
CID 65310633
N-[1-(2,3-dimethylphenyl)ethyl]prop-2-yn-1-amine
CID 115706898
2,6-dimethyl-N-[(1R)-1-(2-methylphenyl)ethyl]heptan-4-amine
CID 28511998
3-amino-N-[1-(2,3-dimethylphenyl)ethyl]propanamide
CID 83629596
2-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]phenol
CID 61240308
1,2-dimethyl-3-propan-2-ylbenzene;N-methylmethanamine
CID 143062777
3-(2,3-dimethylphenoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64804810

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol (CID 115724144) is 2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol is Cc1cccc(C(C)NC(CO)CO)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol?
The InChIKey is VVSNXIXRLHUJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-5-4-6-13(10(9)2)11(3)14-12(7-15)8-16/h4-6,11-12,14-16H,7-8H2,1-3H3.
What are the key properties of 2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol?
2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol has a molecular weight of 223.32 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)ethylamino]propane-1,3-diol is sourced from PubChem (CID 115724144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).