2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol

C12H19NO3 — CID 64929896

IUPAC2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNCCC(C)O)c1
InChIInChI=1S/C12H19NO3/c1-9(14)5-6-13-8-10-7-11(16-2)3-4-12(10)15/h3-4,7,9,13-15H,5-6,8H2,1-2H3
InChIKeyVWPVXWQCCLLKNA-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.26
Rot. Bonds6

About 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol

2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol (PubChem CID 64929896) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
PubChem CID64929896
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(CNCCC(C)O)c1
InChIInChI=1S/C12H19NO3/c1-9(14)5-6-13-8-10-7-11(16-2)3-4-12(10)15/h3-4,7,9,13-15H,5-6,8H2,1-2H3
InChIKeyVWPVXWQCCLLKNA-UHFFFAOYSA-N
XLogP1.26
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.26
H-Bond Donors ≤ 53
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

2-[(4-hydroxypentylamino)methyl]-5-methoxyphenol
CID 107267668
2-[(2-ethoxyethylamino)methyl]-4-methoxyphenol
CID 43590666
4-methoxy-2-[(2-phenylethylamino)methyl]phenol
CID 28615660
4-methoxy-2-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28658335
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
4-methoxy-2-[(3-phenoxypropylamino)methyl]phenol
CID 62379116
2-[(but-2-ynylamino)methyl]-4-methoxyphenol
CID 115908793
5-methoxy-2-[(4-methylpentylamino)methyl]phenol
CID 61263266
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
CID 79254235
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol
CID 114210362
2-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-methoxyphenol
CID 103923815

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol?
The IUPAC name of 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol (CID 64929896) is 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol.
What is the SMILES notation for 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol?
The canonical SMILES for 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol is COc1ccc(O)c(CNCCC(C)O)c1.
What is the InChIKey of 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol?
The InChIKey is VWPVXWQCCLLKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(14)5-6-13-8-10-7-11(16-2)3-4-12(10)15/h3-4,7,9,13-15H,5-6,8H2,1-2H3.
What are the key properties of 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol?
2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol has a molecular weight of 225.29 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxybutylamino)methyl]-4-methoxyphenol is sourced from PubChem (CID 64929896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).