4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol

C13H21NO4 — CID 103953827

IUPAC4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol
SMILESCOCC(O)CCNCc1ccc(O)c(OC)c1
InChIInChI=1S/C13H21NO4/c1-17-9-11(15)5-6-14-8-10-3-4-12(16)13(7-10)18-2/h3-4,7,11,14-16H,5-6,8-9H2,1-2H3
InChIKeyPRTLULOYCDSFRY-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.89
Rot. Bonds8

About 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol

4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol (PubChem CID 103953827) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol
PubChem CID103953827
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol
SMILESCOCC(O)CCNCc1ccc(O)c(OC)c1
InChIInChI=1S/C13H21NO4/c1-17-9-11(15)5-6-14-8-10-3-4-12(16)13(7-10)18-2/h3-4,7,11,14-16H,5-6,8-9H2,1-2H3
InChIKeyPRTLULOYCDSFRY-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxypentylamino)methyl]-2-methoxyphenol
CID 115978569
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
CID 106840868
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
4-[[4-(dimethylamino)phenyl]methylamino]-1-methoxybutan-2-ol
CID 103876190
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 103876432
2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
CID 115978630
2-methoxy-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 54932020
4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-2-methoxyphenol
CID 114093294
4-[(4-hydroxy-3-methoxyphenyl)methylamino]butanamide
CID 60865183
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol (CID 103953827) is 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol is COCC(O)CCNCc1ccc(O)c(OC)c1.
What is the InChIKey of 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol?
The InChIKey is PRTLULOYCDSFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-17-9-11(15)5-6-14-8-10-3-4-12(16)13(7-10)18-2/h3-4,7,11,14-16H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol?
4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-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 4-[[(3-hydroxy-4-methoxybutyl)amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 103953827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).