4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol

C14H23NO4 — CID 103953592

IUPAC4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol
SMILESCCCC(CCO)CNCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H23NO4/c1-2-3-10(6-7-16)8-15-9-11-4-5-12(17)14(19)13(11)18/h4-5,10,15-19H,2-3,6-9H2,1H3
InChIKeyHOSHKOLPMQGIRA-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.69
Rot. Bonds8

About 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol

4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953592) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol
PubChem CID103953592
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol
SMILESCCCC(CCO)CNCc1ccc(O)c(O)c1O
InChIInChI=1S/C14H23NO4/c1-2-3-10(6-7-16)8-15-9-11-4-5-12(17)14(19)13(11)18/h4-5,10,15-19H,2-3,6-9H2,1H3
InChIKeyHOSHKOLPMQGIRA-UHFFFAOYSA-N
XLogP1.69
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2-hydroxyethyl)pentylamino]methyl]-4,5-dimethylphenol
CID 111470622
2-bromo-4-[[2-(2-hydroxyethyl)pentylamino]methyl]phenol
CID 114145275
3-[[(2,5-dimethylphenyl)methylamino]methyl]hexan-1-ol
CID 103707961
3-[[(4-methylphenyl)methylamino]methyl]hexan-1-ol
CID 103707783
3-[[(4-bromophenyl)methylamino]methyl]hexan-1-ol
CID 111470613
3-[(pyridin-4-ylmethylamino)methyl]hexan-1-ol
CID 111470632
3-[(1-benzofuran-3-ylmethylamino)methyl]hexan-1-ol
CID 103826324
4-[(pentan-2-ylamino)methyl]benzene-1,2,3-triol
CID 103953204
3-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]hexan-1-ol
CID 106115405
3-[(thiophen-3-ylmethylamino)methyl]hexan-1-ol
CID 115660386
3-[[(2-bromo-4,5-dimethoxyphenyl)methylamino]methyl]hexan-1-ol
CID 103707845
3-[(1H-indazol-7-ylmethylamino)methyl]hexan-1-ol
CID 111969470

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol (CID 103953592) is 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol is CCCC(CCO)CNCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol?
The InChIKey is HOSHKOLPMQGIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-2-3-10(6-7-16)8-15-9-11-4-5-12(17)14(19)13(11)18/h4-5,10,15-19H,2-3,6-9H2,1H3.
What are the key properties of 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol?
4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol has a molecular weight of 269.34 g/mol, XLogP of 1.69, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-hydroxyethyl)pentylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).