4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol

C13H20ClNO3 — CID 104646127

IUPAC4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
SMILESCOCCCCNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C13H20ClNO3/c1-17-6-4-3-5-15-9-10-7-11(14)8-12(18-2)13(10)16/h7-8,15-16H,3-6,9H2,1-2H3
InChIKeyDIDAHELMVPEWFJ-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.57
Rot. Bonds8

About 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol

4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol (PubChem CID 104646127) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
PubChem CID104646127
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
SMILESCOCCCCNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C13H20ClNO3/c1-17-6-4-3-5-15-9-10-7-11(14)8-12(18-2)13(10)16/h7-8,15-16H,3-6,9H2,1-2H3
InChIKeyDIDAHELMVPEWFJ-UHFFFAOYSA-N
XLogP2.57
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-methoxy-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104646604
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104646206
2-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]ethoxy]acetamide
CID 106235635
4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol
CID 104646346
4-chloro-2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 104646490
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide
CID 104646157
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075
4-chloro-2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]-6-methoxyphenol
CID 105414681
4-chloro-2-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]-6-methoxyphenol
CID 104646031

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol?
The IUPAC name of 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol (CID 104646127) is 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol.
What is the SMILES notation for 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol?
The canonical SMILES for 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol is COCCCCNCc1cc(Cl)cc(OC)c1O.
What is the InChIKey of 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol?
The InChIKey is DIDAHELMVPEWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-17-6-4-3-5-15-9-10-7-11(14)8-12(18-2)13(10)16/h7-8,15-16H,3-6,9H2,1-2H3.
What are the key properties of 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol?
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol has a molecular weight of 273.76 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol is sourced from PubChem (CID 104646127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).