2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol

C13H21NO3 — CID 104980961

IUPAC2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol
SMILESCC[C@@H](CO)NC(C)c1cc(OC)ccc1O
InChIInChI=1S/C13H21NO3/c1-4-10(8-15)14-9(2)12-7-11(17-3)5-6-13(12)16/h5-7,9-10,14-16H,4,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyMBOKSNBRCAFLER-AXDSSHIGSA-N
MW239.31 g/mol
LogP1.82
Rot. Bonds6

About 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol

2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol (PubChem CID 104980961) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol
PubChem CID104980961
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol
SMILESCC[C@@H](CO)NC(C)c1cc(OC)ccc1O
InChIInChI=1S/C13H21NO3/c1-4-10(8-15)14-9(2)12-7-11(17-3)5-6-13(12)16/h5-7,9-10,14-16H,4,8H2,1-3H3/t9?,10-/m0/s1
InChIKeyMBOKSNBRCAFLER-AXDSSHIGSA-N
XLogP1.82
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
CID 104980959
2-[1-(hydroxyamino)ethyl]-4-methoxyphenol
CID 82685754
2-[1-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]-4-methoxyphenol
CID 104582622
2-[1-(2-hydroxy-5-methoxyphenyl)ethylamino]propanamide
CID 43545388
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
CID 104980904
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol
CID 107711318
2-[1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]ethyl]-4-methoxyphenol
CID 81351233
2-[1-[(2-ethylphenyl)methylamino]ethyl]-4-methoxyphenol
CID 64682615
2-[1-(but-2-ynylamino)ethyl]-4-methoxyphenol
CID 115900748
4-methoxy-2-[1-(prop-2-ynylamino)ethyl]phenol
CID 43189507
5-fluoro-2-[1-(1-hydroxybutan-2-ylamino)ethyl]phenol
CID 63064953
2-[1-(2,2-diethoxyethylamino)ethyl]-4-methoxyphenol
CID 79548207

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol?
The IUPAC name of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol (CID 104980961) is 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol.
What is the SMILES notation for 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol?
The canonical SMILES for 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol is CC[C@@H](CO)NC(C)c1cc(OC)ccc1O.
What is the InChIKey of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol?
The InChIKey is MBOKSNBRCAFLER-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-10(8-15)14-9(2)12-7-11(17-3)5-6-13(12)16/h5-7,9-10,14-16H,4,8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol?
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol has a molecular weight of 239.31 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol is sourced from PubChem (CID 104980961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).