2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol

C16H18BrNO2 — CID 61391638

IUPAC2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
SMILESCOc1cccc(C(C)NCc2cccc(Br)c2O)c1
InChIInChI=1S/C16H18BrNO2/c1-11(12-5-3-7-14(9-12)20-2)18-10-13-6-4-8-15(17)16(13)19/h3-9,11,18-19H,10H2,1-2H3
InChIKeyLPIYPVSADPAPMQ-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.01
Rot. Bonds5

About 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol

2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol (PubChem CID 61391638) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
PubChem CID61391638
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
SMILESCOc1cccc(C(C)NCc2cccc(Br)c2O)c1
InChIInChI=1S/C16H18BrNO2/c1-11(12-5-3-7-14(9-12)20-2)18-10-13-6-4-8-15(17)16(13)19/h3-9,11,18-19H,10H2,1-2H3
InChIKeyLPIYPVSADPAPMQ-UHFFFAOYSA-N
XLogP4.01
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354425
2-bromo-6-[[1-(3-chlorophenyl)ethylamino]methyl]phenol
CID 61390650
4-bromo-2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 107737946
N-[(2-bromo-4-methylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 115556675
3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol
CID 103827970
N-[(2,3-dimethylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 60960692
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
2-bromo-6-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81350041
(1R)-N-[(2,3-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376568
(1R)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376064
(1R)-N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 103954655

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol (CID 61391638) is 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol is COc1cccc(C(C)NCc2cccc(Br)c2O)c1.
What is the InChIKey of 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol?
The InChIKey is LPIYPVSADPAPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11(12-5-3-7-14(9-12)20-2)18-10-13-6-4-8-15(17)16(13)19/h3-9,11,18-19H,10H2,1-2H3.
What are the key properties of 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol?
2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol has a molecular weight of 336.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol is sourced from PubChem (CID 61391638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).