4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol

C12H18BrNO2 — CID 102947266

IUPAC4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
SMILESCC(O)CCOc1cc(Br)ccc1[C@H](C)N
InChIInChI=1S/C12H18BrNO2/c1-8(15)5-6-16-12-7-10(13)3-4-11(12)9(2)14/h3-4,7-9,15H,5-6,14H2,1-2H3/t8?,9-/m0/s1
InChIKeyPBABWPXOGYRITN-GKAPJAKFSA-N
MW288.19 g/mol
LogP2.62
Rot. Bonds5

About 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol

4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol (PubChem CID 102947266) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol.

Molecular Properties

Compound Name4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
PubChem CID102947266
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
SMILESCC(O)CCOc1cc(Br)ccc1[C@H](C)N
InChIInChI=1S/C12H18BrNO2/c1-8(15)5-6-16-12-7-10(13)3-4-11(12)9(2)14/h3-4,7-9,15H,5-6,14H2,1-2H3/t8?,9-/m0/s1
InChIKeyPBABWPXOGYRITN-GKAPJAKFSA-N
XLogP2.62
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
4-[2-(1-aminoethyl)-5-methoxyphenoxy]butan-2-ol
CID 113398869
(1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 102947179
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 102946275
2-[2-(1-aminoethyl)-5-bromophenoxy]acetamide
CID 102946264
(1R)-1-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 102946902
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
(1R)-1-[4-bromo-2-(2-bromoprop-2-enoxy)phenyl]ethanamine
CID 102946785
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol?
The IUPAC name of 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol (CID 102947266) is 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol.
What is the SMILES notation for 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol?
The canonical SMILES for 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol is CC(O)CCOc1cc(Br)ccc1[C@H](C)N.
What is the InChIKey of 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol?
The InChIKey is PBABWPXOGYRITN-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8(15)5-6-16-12-7-10(13)3-4-11(12)9(2)14/h3-4,7-9,15H,5-6,14H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol?
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol has a molecular weight of 288.19 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol is sourced from PubChem (CID 102947266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).