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

C16H18BrNO2 — CID 107712752

IUPAC2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
SMILESCC(N)c1ccc(Oc2ccccc2CCO)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c1-11(18)13-6-7-16(14(17)10-13)20-15-5-3-2-4-12(15)8-9-19/h2-7,10-11,19H,8-9,18H2,1H3
InChIKeyWRUWSCLSKMTQJC-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.80
Rot. Bonds5

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

2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol (PubChem CID 107712752) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol.

Molecular Properties

Compound Name2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
PubChem CID107712752
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
SMILESCC(N)c1ccc(Oc2ccccc2CCO)c(Br)c1
InChIInChI=1S/C16H18BrNO2/c1-11(18)13-6-7-16(14(17)10-13)20-15-5-3-2-4-12(15)8-9-19/h2-7,10-11,19H,8-9,18H2,1H3
InChIKeyWRUWSCLSKMTQJC-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

(1R)-1-[3-bromo-4-[2-(2-hydroxyethyl)phenoxy]phenyl]ethanol
CID 107712787
2-[4-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol
CID 107709115
1-[3-bromo-4-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 63533635
2-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]benzamide
CID 78937730
1-[3-bromo-4-(2-tert-butylphenoxy)phenyl]ethanamine
CID 63533904
[2-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]phenyl]methanol
CID 78947451
N-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]acetamide
CID 62913100
[4-[4-[(1R)-1-aminoethyl]-2-bromophenoxy]phenyl]methanol
CID 78938273
2-[2-[2-[(1S)-1-aminoethyl]-3-fluorophenoxy]phenyl]ethanol
CID 107712758
(1S)-1-[3-bromo-4-(2-bromo-4-methoxyphenoxy)phenyl]ethanamine
CID 104707913
(1S)-1-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 78955044
(1R)-1-[3-bromo-4-(2,4,5-trichlorophenoxy)phenyl]ethanamine
CID 78944496

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol?
The IUPAC name of 2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol (CID 107712752) is 2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol.
What is the SMILES notation for 2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol?
The canonical SMILES for 2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol is CC(N)c1ccc(Oc2ccccc2CCO)c(Br)c1.
What is the InChIKey of 2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol?
The InChIKey is WRUWSCLSKMTQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11(18)13-6-7-16(14(17)10-13)20-15-5-3-2-4-12(15)8-9-19/h2-7,10-11,19H,8-9,18H2,1H3.
What are the key properties of 2-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol?
2-[2-[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-[2-[4-(1-aminoethyl)-2-bromophenoxy]phenyl]ethanol is sourced from PubChem (CID 107712752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).