2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one

C16H23BrN2O2 — CID 63052674

IUPAC2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one
SMILESCC(Oc1ccc(CCN)cc1Br)C(=O)N1CCCCC1
InChIInChI=1S/C16H23BrN2O2/c1-12(16(20)19-9-3-2-4-10-19)21-15-6-5-13(7-8-18)11-14(15)17/h5-6,11-12H,2-4,7-10,18H2,1H3
InChIKeyOGWXSZLXPQJGAC-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one

2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one (PubChem CID 63052674) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one
PubChem CID63052674
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one
SMILESCC(Oc1ccc(CCN)cc1Br)C(=O)N1CCCCC1
InChIInChI=1S/C16H23BrN2O2/c1-12(16(20)19-9-3-2-4-10-19)21-15-6-5-13(7-8-18)11-14(15)17/h5-6,11-12H,2-4,7-10,18H2,1H3
InChIKeyOGWXSZLXPQJGAC-UHFFFAOYSA-N
XLogP2.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 55147322
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-piperidin-1-ylpropan-1-one
CID 43115873
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-(5-amino-2-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 103009013
5-amino-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43379931
2-[2-(2-aminoethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 54931415
2-[2-(aminomethyl)-4-chlorophenoxy]-1-piperidin-1-ylpropan-1-one
CID 43324773
2-[2-(aminomethyl)-4-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 63322604
2-[4-(2-aminoethyl)-2-bromophenoxy]-N-butylpropanamide
CID 63052000
2-[2-fluoro-4-(methylaminomethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 107686495
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)propan-1-one
CID 115918466

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one (CID 63052674) is 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one is CC(Oc1ccc(CCN)cc1Br)C(=O)N1CCCCC1.
What is the InChIKey of 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one?
The InChIKey is OGWXSZLXPQJGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12(16(20)19-9-3-2-4-10-19)21-15-6-5-13(7-8-18)11-14(15)17/h5-6,11-12H,2-4,7-10,18H2,1H3.
What are the key properties of 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one?
2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one has a molecular weight of 355.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 63052674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).