2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol

C16H18BrNO2 — CID 107709115

IUPAC2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
SMILESCC(N)c1ccc(Oc2ccc(CCO)cc2)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c1-11(18)13-4-7-16(15(17)10-13)20-14-5-2-12(3-6-14)8-9-19/h2-7,10-11,19H,8-9,18H2,1H3
InChIKeyNKUNBOLYIBDJPF-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.80
Rot. Bonds5

About 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol

2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol (PubChem CID 107709115) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol.

Molecular Properties

Compound Name2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
PubChem CID107709115
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
SMILESCC(N)c1ccc(Oc2ccc(CCO)cc2)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c1-11(18)13-4-7-16(15(17)10-13)20-14-5-2-12(3-6-14)8-9-19/h2-7,10-11,19H,8-9,18H2,1H3
InChIKeyNKUNBOLYIBDJPF-UHFFFAOYSA-N
XLogP3.80
TPSA55.48 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 ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
2-[4-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]phenyl]ethanol
CID 107709122
(1S)-1-[3-bromo-4-(4-ethoxyphenoxy)phenyl]ethanamine
CID 78937841
2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
CID 107712752
(1S)-1-[3-bromo-4-(4-propoxyphenoxy)phenyl]ethanamine
CID 63532122
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1S)-1-[3-bromo-4-[4-(2-methoxyethyl)phenoxy]phenyl]ethanol
CID 78938718
2-[4-[[4-(1-aminoethyl)-2-pyridinyl]oxy]phenyl]ethanol
CID 107709110
1-[4-(2-bromo-4-fluorophenoxy)phenyl]ethanamine
CID 43189121
(1R)-1-[3-bromo-4-(3,5-dichlorophenoxy)phenyl]ethanamine
CID 78944452
(1S)-1-[3-bromo-4-[(6-methyl-3-pyridinyl)oxy]phenyl]ethanamine
CID 78938373
1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanamine
CID 62911214

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol?
The IUPAC name of 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol (CID 107709115) is 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol.
What is the SMILES notation for 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol?
The canonical SMILES for 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol is CC(N)c1ccc(Oc2ccc(CCO)cc2)c(Br)c1.
What is the InChIKey of 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol?
The InChIKey is NKUNBOLYIBDJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11(18)13-4-7-16(15(17)10-13)20-14-5-2-12(3-6-14)8-9-19/h2-7,10-11,19H,8-9,18H2,1H3.
What are the key properties of 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol?
2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol has a molecular weight of 336.23 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol is sourced from PubChem (CID 107709115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).