4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol

C15H16ClNO3 — CID 103953063

IUPAC4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCC(NCc1ccc(O)c(O)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO3/c1-9(10-2-5-12(16)6-3-10)17-8-11-4-7-13(18)15(20)14(11)19/h2-7,9,17-20H,8H2,1H3
InChIKeyZIMYVTGSAKLQHG-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.31
Rot. Bonds4

About 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol

4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953063) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol
PubChem CID103953063
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCC(NCc1ccc(O)c(O)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClNO3/c1-9(10-2-5-12(16)6-3-10)17-8-11-4-7-13(18)15(20)14(11)19/h2-7,9,17-20H,8H2,1H3
InChIKeyZIMYVTGSAKLQHG-UHFFFAOYSA-N
XLogP3.31
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 28645228
4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol
CID 107730940
2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
CID 78921856
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81349985
2-bromo-4-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 81353451
4-[[1-(3-bromophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953130
4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730910
(1R)-1-(4-chlorophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 81352293
N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 114841774
4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43712851
3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81370718
3-[[1-(4-chlorophenyl)propylamino]methyl]benzene-1,2-diol
CID 61318879

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol (CID 103953063) is 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol is CC(NCc1ccc(O)c(O)c1O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol?
The InChIKey is ZIMYVTGSAKLQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9(10-2-5-12(16)6-3-10)17-8-11-4-7-13(18)15(20)14(11)19/h2-7,9,17-20H,8H2,1H3.
What are the key properties of 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol?
4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol has a molecular weight of 293.75 g/mol, XLogP of 3.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).