1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol

C13H21NO3 — CID 171890149

IUPAC1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
SMILESCCOc1ccccc1C(O)C(O)CCNC
InChIInChI=1S/C13H21NO3/c1-3-17-12-7-5-4-6-10(12)13(16)11(15)8-9-14-2/h4-7,11,13-16H,3,8-9H2,1-2H3
InChIKeyNVZMPIWEBZPQLT-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.09
Rot. Bonds7

About 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol

1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890149) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890149
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
SMILESCCOc1ccccc1C(O)C(O)CCNC
InChIInChI=1S/C13H21NO3/c1-3-17-12-7-5-4-6-10(12)13(16)11(15)8-9-14-2/h4-7,11,13-16H,3,8-9H2,1-2H3
InChIKeyNVZMPIWEBZPQLT-UHFFFAOYSA-N
XLogP1.09
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
CID 171890262
4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
CID 171889747
1-(2-hydrazinylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889879
9H-fluoren-9-ylmethyl N-[4-(2-ethoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886565
N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
CID 171890704
1-(2-amino-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889665
1-(2-ethoxyphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457274
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
(1S)-3-amino-1-(2-ethoxyphenyl)propan-1-ol
CID 95732345
1-(2-ethoxyphenyl)-3-methoxy-2-methylpropan-1-ol
CID 115624872
1-(2-ethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 115533805
1-(2-propan-2-yloxyphenyl)pentane-1,2-diol
CID 103454765

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol (CID 171890149) is 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol is CCOc1ccccc1C(O)C(O)CCNC.
What is the InChIKey of 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is NVZMPIWEBZPQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-17-12-7-5-4-6-10(12)13(16)11(15)8-9-14-2/h4-7,11,13-16H,3,8-9H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol?
1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 239.31 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).