4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol

C14H16N2O3 — CID 107730940

IUPAC4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol
SMILESC[C@@H](NCc1ccc(O)c(O)c1O)c1ccncc1
InChIInChI=1S/C14H16N2O3/c1-9(10-4-6-15-7-5-10)16-8-11-2-3-12(17)14(19)13(11)18/h2-7,9,16-19H,8H2,1H3/t9-/m1/s1
InChIKeyQGKLHFIWTOQRGB-SECBINFHSA-N
MW260.29 g/mol
LogP2.05
Rot. Bonds4

About 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol

4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol (PubChem CID 107730940) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol
PubChem CID107730940
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol
SMILESC[C@@H](NCc1ccc(O)c(O)c1O)c1ccncc1
InChIInChI=1S/C14H16N2O3/c1-9(10-4-6-15-7-5-10)16-8-11-2-3-12(17)14(19)13(11)18/h2-7,9,16-19H,8H2,1H3/t9-/m1/s1
InChIKeyQGKLHFIWTOQRGB-SECBINFHSA-N
XLogP2.05
TPSA85.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.05
H-Bond Donors ≤ 54
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-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953063
4-methoxy-2-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202313
2,4-dichloro-6-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202255
(1R)-N-[(2,4-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 28643694
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
2,6-difluoro-4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenol
CID 81406203
1-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]naphthalen-2-ol
CID 28643983
N-[(2-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 43178816
(1R)-N-[(2-chloro-4-methylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 106862995
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406440
4-[[1-(2-methylphenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953068

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol (CID 107730940) is 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol is C[C@@H](NCc1ccc(O)c(O)c1O)c1ccncc1.
What is the InChIKey of 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol?
The InChIKey is QGKLHFIWTOQRGB-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(10-4-6-15-7-5-10)16-8-11-2-3-12(17)14(19)13(11)18/h2-7,9,16-19H,8H2,1H3/t9-/m1/s1.
What are the key properties of 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol?
4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol has a molecular weight of 260.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).