3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol

C16H19NO3 — CID 81370718

IUPAC3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol
SMILESCOc1ccc([C@@H](C)NCc2cccc(O)c2O)cc1
InChIInChI=1S/C16H19NO3/c1-11(12-6-8-14(20-2)9-7-12)17-10-13-4-3-5-15(18)16(13)19/h3-9,11,17-19H,10H2,1-2H3/t11-/m1/s1
InChIKeyXJDZYWAETKJMHB-LLVKDONJSA-N
MW273.33 g/mol
LogP2.96
Rot. Bonds5

About 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol

3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol (PubChem CID 81370718) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol
PubChem CID81370718
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol
SMILESCOc1ccc([C@@H](C)NCc2cccc(O)c2O)cc1
InChIInChI=1S/C16H19NO3/c1-11(12-6-8-14(20-2)9-7-12)17-10-13-4-3-5-15(18)16(13)19/h3-9,11,17-19H,10H2,1-2H3/t11-/m1/s1
InChIKeyXJDZYWAETKJMHB-LLVKDONJSA-N
XLogP2.96
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.96
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-methoxy-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367015
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054
(1R)-N-[(2,3-dimethylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371074
2-[[1-(4-methoxyphenyl)ethylamino]methyl]aniline
CID 66417891
2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol
CID 81371547
(1R)-N-(1H-indol-4-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81367023
2,4-dichloro-6-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81367252
2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
CID 61391638
N-[(2,6-dichlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66241780
3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 61318048
2-methyl-6-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]phenol
CID 115904447
2,6-difluoro-4-[[1-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 79831415

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol (CID 81370718) is 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol is COc1ccc([C@@H](C)NCc2cccc(O)c2O)cc1.
What is the InChIKey of 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol?
The InChIKey is XJDZYWAETKJMHB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(12-6-8-14(20-2)9-7-12)17-10-13-4-3-5-15(18)16(13)19/h3-9,11,17-19H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol?
3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol has a molecular weight of 273.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 81370718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).