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

C16H19NO3 — CID 103953068

IUPAC4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCc1ccccc1C(C)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H19NO3/c1-10-5-3-4-6-13(10)11(2)17-9-12-7-8-14(18)16(20)15(12)19/h3-8,11,17-20H,9H2,1-2H3
InChIKeyUCVLCOGFIVCQQK-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.96
Rot. Bonds4

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

4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953068) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol
PubChem CID103953068
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCc1ccccc1C(C)NCc1ccc(O)c(O)c1O
InChIInChI=1S/C16H19NO3/c1-10-5-3-4-6-13(10)11(2)17-9-12-7-8-14(18)16(20)15(12)19/h3-8,11,17-20H,9H2,1-2H3
InChIKeyUCVLCOGFIVCQQK-UHFFFAOYSA-N
XLogP2.96
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.96
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-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730923
4-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43203245
2-ethoxy-6-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
CID 28652801
2-bromo-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
CID 81375588
3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959248
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258145
(1R)-1-(2-methylphenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81375507
3-methyl-4-[[[(1S)-1-(2-methylphenyl)ethyl]amino]methyl]benzamide
CID 104930123
2-methoxy-4-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43181528
(1S)-N-[(2-ethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 28652621
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107935967
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81375118

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol (CID 103953068) is 4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol is Cc1ccccc1C(C)NCc1ccc(O)c(O)c1O.
What is the InChIKey of 4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol?
The InChIKey is UCVLCOGFIVCQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-5-3-4-6-13(10)11(2)17-9-12-7-8-14(18)16(20)15(12)19/h3-8,11,17-20H,9H2,1-2H3.
What are the key properties of 4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol?
4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol has a molecular weight of 273.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).