4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol

C12H19NO3 — CID 115703170

IUPAC4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
SMILESCCC(O)CCNCc1ccc(O)cc1O
InChIInChI=1S/C12H19NO3/c1-2-10(14)5-6-13-8-9-3-4-11(15)7-12(9)16/h3-4,7,10,13-16H,2,5-6,8H2,1H3
InChIKeyXVYYZJYJEKHFIM-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.35
Rot. Bonds6

About 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol

4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol (PubChem CID 115703170) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
PubChem CID115703170
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
SMILESCCC(O)CCNCc1ccc(O)cc1O
InChIInChI=1S/C12H19NO3/c1-2-10(14)5-6-13-8-9-3-4-11(15)7-12(9)16/h3-4,7,10,13-16H,2,5-6,8H2,1H3
InChIKeyXVYYZJYJEKHFIM-UHFFFAOYSA-N
XLogP1.35
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.35
H-Bond Donors ≤ 54
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-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 113232266
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol
CID 66176106
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol
CID 113232260
1-[(2-methoxyphenyl)methylamino]pentan-3-ol
CID 115703090
4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol
CID 64680284
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
CID 28726669
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol (CID 115703170) is 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol is CCC(O)CCNCc1ccc(O)cc1O.
What is the InChIKey of 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol?
The InChIKey is XVYYZJYJEKHFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-10(14)5-6-13-8-9-3-4-11(15)7-12(9)16/h3-4,7,10,13-16H,2,5-6,8H2,1H3.
What are the key properties of 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol?
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol has a molecular weight of 225.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 115703170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).