2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one

C14H19BrN2O2 — CID 55147322

IUPAC2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccc(CN)cc1Br)C(=O)N1CCCC1
InChIInChI=1S/C14H19BrN2O2/c1-10(14(18)17-6-2-3-7-17)19-13-5-4-11(9-16)8-12(13)15/h4-5,8,10H,2-3,6-7,9,16H2,1H3
InChIKeyMCGIKJJXIXEPGF-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.30
Rot. Bonds4

About 2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one

2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 55147322) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID55147322
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(Oc1ccc(CN)cc1Br)C(=O)N1CCCC1
InChIInChI=1S/C14H19BrN2O2/c1-10(14(18)17-6-2-3-7-17)19-13-5-4-11(9-16)8-12(13)15/h4-5,8,10H,2-3,6-7,9,16H2,1H3
InChIKeyMCGIKJJXIXEPGF-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

2-[4-(2-aminoethyl)-2-bromophenoxy]-1-piperidin-1-ylpropan-1-one
CID 63052674
2-[4-(aminomethyl)-2-methoxyphenoxy]-1-piperidin-1-ylpropan-1-one
CID 43115873
2-[4-(aminomethyl)-2-nitrophenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43137723
1-(azepan-1-yl)-2-(2-bromo-4-fluorophenoxy)propan-1-one
CID 43086571
(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
2-[2-(aminomethyl)-4-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 63322604
2-[2-(aminomethyl)-4-methoxyphenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43268134
2-[4-(aminomethyl)-2-bromophenoxy]-1-piperidin-1-ylethanone
CID 55147902
2-[2-(aminomethyl)-4-chlorophenoxy]-1-piperidin-1-ylpropan-1-one
CID 43324773
(2S)-2-(2,4-dibromophenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 124680092
5-amino-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43379931

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one (CID 55147322) is 2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one is CC(Oc1ccc(CN)cc1Br)C(=O)N1CCCC1.
What is the InChIKey of 2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MCGIKJJXIXEPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10(14(18)17-6-2-3-7-17)19-13-5-4-11(9-16)8-12(13)15/h4-5,8,10H,2-3,6-7,9,16H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one?
2-[4-(aminomethyl)-2-bromophenoxy]-1-pyrrolidin-1-ylpropan-1-one 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-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 55147322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).