3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol

C16H18BrNO2 — CID 103827970

IUPAC3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol
SMILESCOc1ccc(Br)c(CNC(C)c2cccc(O)c2)c1
InChIInChI=1S/C16H18BrNO2/c1-11(12-4-3-5-14(19)8-12)18-10-13-9-15(20-2)6-7-16(13)17/h3-9,11,18-19H,10H2,1-2H3
InChIKeyGWNHDSWZYULLGH-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.01
Rot. Bonds5

About 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol

3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol (PubChem CID 103827970) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol
PubChem CID103827970
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol
SMILESCOc1ccc(Br)c(CNC(C)c2cccc(O)c2)c1
InChIInChI=1S/C16H18BrNO2/c1-11(12-4-3-5-14(19)8-12)18-10-13-9-15(20-2)6-7-16(13)17/h3-9,11,18-19H,10H2,1-2H3
InChIKeyGWNHDSWZYULLGH-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

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Related Compounds

(1S)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354425
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834
(1R)-N-[(2-bromophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376650
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355551
2-bromo-6-[[1-(3-methoxyphenyl)ethylamino]methyl]phenol
CID 61391638
2-[[1-(3-fluorophenyl)ethylamino]methyl]-5-methoxyphenol
CID 61262310
4-bromo-2-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 107737946
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81400902
N-[(2-bromo-4-methylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 115556675
methyl 2-[(2-bromo-5-methoxyphenyl)methylamino]propanoate
CID 65323693
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
CID 81379403
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol?
The IUPAC name of 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol (CID 103827970) is 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol.
What is the SMILES notation for 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol?
The canonical SMILES for 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol is COc1ccc(Br)c(CNC(C)c2cccc(O)c2)c1.
What is the InChIKey of 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol?
The InChIKey is GWNHDSWZYULLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11(12-4-3-5-14(19)8-12)18-10-13-9-15(20-2)6-7-16(13)17/h3-9,11,18-19H,10H2,1-2H3.
What are the key properties of 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol?
3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]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 3-[1-[(2-bromo-5-methoxyphenyl)methylamino]ethyl]phenol is sourced from PubChem (CID 103827970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).