2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol

C16H18BrNO2 — CID 102947238

IUPAC2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol
SMILESC[C@H](N)c1ccc(Br)cc1OCC(O)c1ccccc1
InChIInChI=1S/C16H18BrNO2/c1-11(18)14-8-7-13(17)9-16(14)20-10-15(19)12-5-3-2-4-6-12/h2-9,11,15,19H,10,18H2,1H3/t11-,15?/m0/s1
InChIKeyXVHYGHRZJYPAIE-VPHXOMNUSA-N
MW336.23 g/mol
LogP3.58
Rot. Bonds5

About 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol

2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol (PubChem CID 102947238) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol
PubChem CID102947238
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol
SMILESC[C@H](N)c1ccc(Br)cc1OCC(O)c1ccccc1
InChIInChI=1S/C16H18BrNO2/c1-11(18)14-8-7-13(17)9-16(14)20-10-15(19)12-5-3-2-4-6-12/h2-9,11,15,19H,10,18H2,1H3/t11-,15?/m0/s1
InChIKeyXVHYGHRZJYPAIE-VPHXOMNUSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-1-phenylethanol
CID 63367802
2-[2-(1-aminoethyl)phenoxy]-1-phenylethanol
CID 60878238
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine
CID 102947278
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
CID 102947266
2-(4-bromo-2-chlorophenoxy)-1-phenylethanol
CID 60725947
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
2-(5-bromo-2-nitrophenoxy)-1-phenylethanol
CID 67246445
2-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]-1-phenylethanol
CID 107718100
(1R)-1-[4-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanamine
CID 102946671
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol (CID 102947238) is 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol is C[C@H](N)c1ccc(Br)cc1OCC(O)c1ccccc1.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol?
The InChIKey is XVHYGHRZJYPAIE-VPHXOMNUSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-11(18)14-8-7-13(17)9-16(14)20-10-15(19)12-5-3-2-4-6-12/h2-9,11,15,19H,10,18H2,1H3/t11-,15?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol?
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol has a molecular weight of 336.23 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol is sourced from PubChem (CID 102947238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).