4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol

C13H20ClNO3 — CID 104646514

IUPAC4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CNC(C)CCCO)c1O
InChIInChI=1S/C13H20ClNO3/c1-9(4-3-5-16)15-8-10-6-11(14)7-12(18-2)13(10)17/h6-7,9,15-17H,3-5,8H2,1-2H3
InChIKeyHJSZBRUPYQVGKN-UHFFFAOYSA-N
MW273.76 g/mol
LogP2.30
Rot. Bonds7

About 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol

4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol (PubChem CID 104646514) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol.

Molecular Properties

Compound Name4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol
PubChem CID104646514
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol
SMILESCOc1cc(Cl)cc(CNC(C)CCCO)c1O
InChIInChI=1S/C13H20ClNO3/c1-9(4-3-5-16)15-8-10-6-11(14)7-12(18-2)13(10)17/h6-7,9,15-17H,3-5,8H2,1-2H3
InChIKeyHJSZBRUPYQVGKN-UHFFFAOYSA-N
XLogP2.30
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 104646395
4-chloro-2-methoxy-6-[(4-methylsulfinylbutan-2-ylamino)methyl]phenol
CID 104646487
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661
4-chloro-2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methoxyphenol
CID 104663938
4-chloro-2-methoxy-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 104646424
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
CID 104646127
4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol
CID 104663741
4-[(2-fluoro-4-methoxyphenyl)methylamino]pentan-1-ol
CID 113357039
4-chloro-2-methoxy-6-[(2-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104663962
4-chloro-2-methoxy-6-[(2-methylbut-3-yn-2-ylamino)methyl]phenol
CID 113438659
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid
CID 83899882
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol?
The IUPAC name of 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol (CID 104646514) is 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol.
What is the SMILES notation for 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol?
The canonical SMILES for 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol is COc1cc(Cl)cc(CNC(C)CCCO)c1O.
What is the InChIKey of 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol?
The InChIKey is HJSZBRUPYQVGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-9(4-3-5-16)15-8-10-6-11(14)7-12(18-2)13(10)17/h6-7,9,15-17H,3-5,8H2,1-2H3.
What are the key properties of 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol?
4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol has a molecular weight of 273.76 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-hydroxypentan-2-ylamino)methyl]-6-methoxyphenol is sourced from PubChem (CID 104646514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).