2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol

C13H21NO4 — CID 114210362

IUPAC2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol
SMILESCOCCC(CO)NCc1cc(OC)ccc1O
InChIInChI=1S/C13H21NO4/c1-17-6-5-11(9-15)14-8-10-7-12(18-2)3-4-13(10)16/h3-4,7,11,14-16H,5-6,8-9H2,1-2H3
InChIKeyXARLNPJTIGFREO-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.89
Rot. Bonds8

About 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol

2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol (PubChem CID 114210362) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol
PubChem CID114210362
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol
SMILESCOCCC(CO)NCc1cc(OC)ccc1O
InChIInChI=1S/C13H21NO4/c1-17-6-5-11(9-15)14-8-10-7-12(18-2)3-4-13(10)16/h3-4,7,11,14-16H,5-6,8-9H2,1-2H3
InChIKeyXARLNPJTIGFREO-UHFFFAOYSA-N
XLogP0.89
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
CID 28611091
2-[(hexan-3-ylamino)methyl]-4-methoxyphenol
CID 62118733
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
CID 79254235
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054
2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-4-methoxyphenol
CID 43751533
2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
CID 64929896
2-[(2-ethoxyethylamino)methyl]-4-methoxyphenol
CID 43590666
4-methoxy-2-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202313
4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
CID 104530812
4-methoxy-2-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103902332
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
CID 43737388

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol?
The IUPAC name of 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol (CID 114210362) is 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol?
The canonical SMILES for 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol is COCCC(CO)NCc1cc(OC)ccc1O.
What is the InChIKey of 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol?
The InChIKey is XARLNPJTIGFREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-17-6-5-11(9-15)14-8-10-7-12(18-2)3-4-13(10)16/h3-4,7,11,14-16H,5-6,8-9H2,1-2H3.
What are the key properties of 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol?
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol has a molecular weight of 255.31 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol is sourced from PubChem (CID 114210362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).