2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol

C14H23NO3 — CID 106158212

IUPAC2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol
SMILESCC(CO)CCCNC(C)c1c(O)cccc1O
InChIInChI=1S/C14H23NO3/c1-10(9-16)5-4-8-15-11(2)14-12(17)6-3-7-13(14)18/h3,6-7,10-11,15-18H,4-5,8-9H2,1-2H3
InChIKeyIBJRVMFXUKVNAY-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.16
Rot. Bonds7

About 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol

2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol (PubChem CID 106158212) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol
PubChem CID106158212
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol
SMILESCC(CO)CCCNC(C)c1c(O)cccc1O
InChIInChI=1S/C14H23NO3/c1-10(9-16)5-4-8-15-11(2)14-12(17)6-3-7-13(14)18/h3,6-7,10-11,15-18H,4-5,8-9H2,1-2H3
InChIKeyIBJRVMFXUKVNAY-UHFFFAOYSA-N
XLogP2.16
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.16
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'}

Analyze 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol 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

5-[1-(2,6-difluorophenyl)ethylamino]-2-methylpentan-1-ol
CID 103905568
2-methyl-5-(1-naphthalen-1-ylethylamino)pentan-1-ol
CID 103905431
2-methyl-5-(1-thiophen-2-ylethylamino)pentan-1-ol
CID 103905543
2,6-dihydroxy-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103890698
2-methyl-5-[1-(1H-pyrazol-5-yl)ethylamino]pentan-1-ol
CID 106157473
2-[1-(but-3-enylamino)ethyl]benzene-1,3-diol
CID 107711262
2-methyl-5-[(2-methyl-1-phenylpropyl)amino]pentan-1-ol
CID 113350165
N-[2-[1-(2,6-dihydroxyphenyl)ethylamino]ethyl]-2-methylpropanamide
CID 107710460
5-[1-(4-bromo-2-fluorophenyl)ethylamino]-2-methylpentan-1-ol
CID 102613092
5-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylamino]-2-methylpentan-1-ol
CID 103905531
5-[(2-methoxy-1-phenylethyl)amino]-2-methylpentan-1-ol
CID 106157424
2-[1-(2-ethylsulfinylethylamino)ethyl]benzene-1,3-diol
CID 107711285

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol (CID 106158212) is 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol is CC(CO)CCCNC(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol?
The InChIKey is IBJRVMFXUKVNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-10(9-16)5-4-8-15-11(2)14-12(17)6-3-7-13(14)18/h3,6-7,10-11,15-18H,4-5,8-9H2,1-2H3.
What are the key properties of 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol?
2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol has a molecular weight of 253.34 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 106158212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).