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

C12H19NO2 — CID 71028738

IUPAC2-[(3-ethylphenyl)methylamino]propane-1,3-diol
SMILESCCc1cccc(CNC(CO)CO)c1
InChIInChI=1S/C12H19NO2/c1-2-10-4-3-5-11(6-10)7-13-12(8-14)9-15/h3-6,12-15H,2,7-9H2,1H3
InChIKeyRPEDUTHMBLOOCE-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.69
Rot. Bonds6

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

2-[(3-ethylphenyl)methylamino]propane-1,3-diol (PubChem CID 71028738) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(3-ethylphenyl)methylamino]propane-1,3-diol
PubChem CID71028738
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-[(3-ethylphenyl)methylamino]propane-1,3-diol
SMILESCCc1cccc(CNC(CO)CO)c1
InChIInChI=1S/C12H19NO2/c1-2-10-4-3-5-11(6-10)7-13-12(8-14)9-15/h3-6,12-15H,2,7-9H2,1H3
InChIKeyRPEDUTHMBLOOCE-UHFFFAOYSA-N
XLogP0.69
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 28723169
2-[(3-chlorophenyl)methylamino]butan-1-ol
CID 4711843
2-[[3-(difluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 115526569
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
(2S)-2-[(3-bromophenyl)methylamino]-4-methylpentan-1-ol
CID 71415314
(2R)-2-[(3-ethoxyphenyl)methylamino]butan-1-ol
CID 40727274
(2R)-2-[(3-phenoxyphenyl)methylamino]butan-1-ol
CID 28723157
4-methyl-2-[(3-propoxyphenyl)methylamino]pentan-1-ol
CID 61247010
(2S)-2-(benzylamino)-4-methylpentan-1-ol
CID 11298719
[3-[[1-(4-ethylphenyl)ethylamino]methyl]phenyl]methanol
CID 103781733
[3-[(1-methoxybutan-2-ylamino)methyl]phenyl]methanol
CID 115717750
2-[(2-ethylphenyl)methylamino]propane-1,3-diol
CID 65315433

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenyl)methylamino]propane-1,3-diol?
The IUPAC name of 2-[(3-ethylphenyl)methylamino]propane-1,3-diol (CID 71028738) is 2-[(3-ethylphenyl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[(3-ethylphenyl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-[(3-ethylphenyl)methylamino]propane-1,3-diol is CCc1cccc(CNC(CO)CO)c1.
What is the InChIKey of 2-[(3-ethylphenyl)methylamino]propane-1,3-diol?
The InChIKey is RPEDUTHMBLOOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-10-4-3-5-11(6-10)7-13-12(8-14)9-15/h3-6,12-15H,2,7-9H2,1H3.
What are the key properties of 2-[(3-ethylphenyl)methylamino]propane-1,3-diol?
2-[(3-ethylphenyl)methylamino]propane-1,3-diol has a molecular weight of 209.29 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylphenyl)methylamino]propane-1,3-diol is sourced from PubChem (CID 71028738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).