4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol

C11H17NO3 — CID 106841084

IUPAC4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
SMILESOCCCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO3/c13-6-2-1-5-12-8-9-3-4-10(14)11(15)7-9/h3-4,7,12-15H,1-2,5-6,8H2
InChIKeyWUDPRSZRFSIWIP-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.96
Rot. Bonds6

About 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol

4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol (PubChem CID 106841084) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
PubChem CID106841084
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
SMILESOCCCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C11H17NO3/c13-6-2-1-5-12-8-9-3-4-10(14)11(15)7-9/h3-4,7,12-15H,1-2,5-6,8H2
InChIKeyWUDPRSZRFSIWIP-UHFFFAOYSA-N
XLogP0.96
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
CID 106840868
4-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978612
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
6-[(3,4-dibromophenyl)methylamino]hexan-1-ol
CID 113352570
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
CID 63226391
3-[(3,4-dihydroxyphenyl)methylamino]propanoic acid
CID 43139941
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866
4-[(4-bromo-3-chlorophenyl)methylamino]butan-1-ol
CID 171065990
[(3,4-dihydroxyphenyl)methylamino]methanesulfonic acid
CID 83291612
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol (CID 106841084) is 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol is OCCCCNCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol?
The InChIKey is WUDPRSZRFSIWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c13-6-2-1-5-12-8-9-3-4-10(14)11(15)7-9/h3-4,7,12-15H,1-2,5-6,8H2.
What are the key properties of 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol?
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol has a molecular weight of 211.26 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 106841084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).