2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone

C14H19BrN2O2 — CID 55147902

IUPAC2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone
SMILESNCc1ccc(OCC(=O)N2CCCCC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c15-12-8-11(9-16)4-5-13(12)19-10-14(18)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9-10,16H2
InChIKeySBGJIHWIEIREPM-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.30
Rot. Bonds4

About 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone

2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone (PubChem CID 55147902) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone
PubChem CID55147902
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone
SMILESNCc1ccc(OCC(=O)N2CCCCC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c15-12-8-11(9-16)4-5-13(12)19-10-14(18)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9-10,16H2
InChIKeySBGJIHWIEIREPM-UHFFFAOYSA-N
XLogP2.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone
CID 19201423
2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
CID 154897691
2-[4-(aminomethyl)-2-ethoxyphenoxy]-1-piperidin-1-ylethanone
CID 28967218
2-[5-(aminomethyl)-2-nitrophenoxy]-1-piperidin-1-ylethanone
CID 62116551
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-[4-(aminomethyl)-2-bromophenoxy]-N-methylacetamide
CID 63046001
1-[2-(2-bromo-4-ethylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 54793766
2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 61389168
2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 55147322
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(4-amino-2-fluorophenoxy)-1-(azepan-1-yl)ethanone
CID 43259286
5-amino-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 43379980

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone (CID 55147902) is 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone is NCc1ccc(OCC(=O)N2CCCCC2)c(Br)c1.
What is the InChIKey of 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone?
The InChIKey is SBGJIHWIEIREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-12-8-11(9-16)4-5-13(12)19-10-14(18)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9-10,16H2.
What are the key properties of 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone?
2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone has a molecular weight of 327.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone is sourced from PubChem (CID 55147902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).