5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one

C13H17BrN2O2 — CID 114281537

IUPAC5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one
SMILESC[C@H](N)c1cc(Br)ccc1OCC1CCC(=O)N1
InChIInChI=1S/C13H17BrN2O2/c1-8(15)11-6-9(14)2-4-12(11)18-7-10-3-5-13(17)16-10/h2,4,6,8,10H,3,5,7,15H2,1H3,(H,16,17)/t8-,10?/m0/s1
InChIKeyGREGWZWESAFCPL-PEHGTWAWSA-N
MW313.19 g/mol
LogP2.13
Rot. Bonds4

About 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one

5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one (PubChem CID 114281537) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one
PubChem CID114281537
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one
SMILESC[C@H](N)c1cc(Br)ccc1OCC1CCC(=O)N1
InChIInChI=1S/C13H17BrN2O2/c1-8(15)11-6-9(14)2-4-12(11)18-7-10-3-5-13(17)16-10/h2,4,6,8,10H,3,5,7,15H2,1H3,(H,16,17)/t8-,10?/m0/s1
InChIKeyGREGWZWESAFCPL-PEHGTWAWSA-N
XLogP2.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]methyl]pyrrolidin-2-one
CID 114281552
1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
5-[(4-amino-2-methylphenoxy)methyl]pyrrolidin-2-one
CID 107530708
1-[5-bromo-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 116520805
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine
CID 79212649
(1S)-1-[4-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 102946973
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-cyclopropyl-N-methylacetamide
CID 62368885
5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 123341337
1-[5-bromo-2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]ethanamine
CID 79218487
(1S)-1-(5-bromo-2-cycloheptyloxyphenyl)ethanamine
CID 82926734
1-(5-bromo-2-cyclohexyloxyphenyl)ethanamine
CID 62369537

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one (CID 114281537) is 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one is C[C@H](N)c1cc(Br)ccc1OCC1CCC(=O)N1.
What is the InChIKey of 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one?
The InChIKey is GREGWZWESAFCPL-PEHGTWAWSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8(15)11-6-9(14)2-4-12(11)18-7-10-3-5-13(17)16-10/h2,4,6,8,10H,3,5,7,15H2,1H3,(H,16,17)/t8-,10?/m0/s1.
What are the key properties of 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one?
5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one has a molecular weight of 313.19 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyrrolidin-2-one is sourced from PubChem (CID 114281537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).