4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol

C13H20ClNO3 — CID 104646075

IUPAC4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
SMILESCCC(C)(O)CNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C13H20ClNO3/c1-4-13(2,17)8-15-7-9-5-10(14)6-11(18-3)12(9)16/h5-6,15-17H,4,7-8H2,1-3H3
InChIKeyKIIJXCXVYWGDEP-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.30
Rot. Bonds6

About 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol

4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol (PubChem CID 104646075) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
PubChem CID104646075
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
SMILESCCC(C)(O)CNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C13H20ClNO3/c1-4-13(2,17)8-15-7-9-5-10(14)6-11(18-3)12(9)16/h5-6,15-17H,4,7-8H2,1-3H3
InChIKeyKIIJXCXVYWGDEP-UHFFFAOYSA-N
XLogP2.30
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.30
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-chloro-2-methoxy-6-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 104651095
4-chloro-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-6-methoxyphenol
CID 104646031
4-chloro-2-methoxy-6-[(2-methylbut-3-yn-2-ylamino)methyl]phenol
CID 113438659
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
3-[(5-chloro-2-methoxyphenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170017
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
CID 104646127
4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol
CID 104646346
4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol
CID 104663741
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104646206
4-chloro-2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]-6-methoxyphenol
CID 105414681
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide
CID 104646157

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol?
The IUPAC name of 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol (CID 104646075) is 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol.
What is the SMILES notation for 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol?
The canonical SMILES for 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol is CCC(C)(O)CNCc1cc(Cl)cc(OC)c1O.
What is the InChIKey of 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol?
The InChIKey is KIIJXCXVYWGDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-4-13(2,17)8-15-7-9-5-10(14)6-11(18-3)12(9)16/h5-6,15-17H,4,7-8H2,1-3H3.
What are the key properties of 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol?
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol has a molecular weight of 273.76 g/mol, XLogP of 2.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol is sourced from PubChem (CID 104646075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).