2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol

C16H18BrNO2 — CID 61390265

IUPAC2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol
SMILESCOc1ccc(CCNCc2cccc(Br)c2O)cc1
InChIInChI=1S/C16H18BrNO2/c1-20-14-7-5-12(6-8-14)9-10-18-11-13-3-2-4-15(17)16(13)19/h2-8,18-19H,9-11H2,1H3
InChIKeyPHXOXACXXLCYMH-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.50
Rot. Bonds6

About 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol

2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol (PubChem CID 61390265) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol
PubChem CID61390265
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol
SMILESCOc1ccc(CCNCc2cccc(Br)c2O)cc1
InChIInChI=1S/C16H18BrNO2/c1-20-14-7-5-12(6-8-14)9-10-18-11-13-3-2-4-15(17)16(13)19/h2-8,18-19H,9-11H2,1H3
InChIKeyPHXOXACXXLCYMH-UHFFFAOYSA-N
XLogP3.50
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61392226
2-(4-methoxyphenyl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 2063744
N-[(2-chlorophenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrobromide
CID 75531511
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597
3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 61318048
2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 54943974
2-(4-methoxyphenyl)-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17054290
N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 2163807
4-[2-[(2,5-dimethoxyphenyl)methylamino]ethyl]phenol
CID 61239059
2-bromo-6-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]phenol
CID 113229764
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
2-bromo-6-[(3-methylbutylamino)methyl]phenol
CID 61390268

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol (CID 61390265) is 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol is COc1ccc(CCNCc2cccc(Br)c2O)cc1.
What is the InChIKey of 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol?
The InChIKey is PHXOXACXXLCYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-20-14-7-5-12(6-8-14)9-10-18-11-13-3-2-4-15(17)16(13)19/h2-8,18-19H,9-11H2,1H3.
What are the key properties of 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol?
2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol has a molecular weight of 336.23 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 61390265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).