2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C16H23BrN2O2 — CID 61390455

IUPAC2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(C)NCc1cccc(Br)c1OCC(=O)N1CCCC1
InChIInChI=1S/C16H23BrN2O2/c1-12(2)18-10-13-6-5-7-14(17)16(13)21-11-15(20)19-8-3-4-9-19/h5-7,12,18H,3-4,8-11H2,1-2H3
InChIKeyKKKPRGFMKHPUTH-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.95
Rot. Bonds6

About 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 61390455) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID61390455
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(C)NCc1cccc(Br)c1OCC(=O)N1CCCC1
InChIInChI=1S/C16H23BrN2O2/c1-12(2)18-10-13-6-5-7-14(17)16(13)21-11-15(20)19-8-3-4-9-19/h5-7,12,18H,3-4,8-11H2,1-2H3
InChIKeyKKKPRGFMKHPUTH-UHFFFAOYSA-N
XLogP2.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminoethyl)-6-bromophenoxy]-1-pyrrolidin-1-ylethanone
CID 61391986
2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone
CID 61391992
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
2-[2-bromo-6-(methylaminomethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 61389734
2-[2-(ethylaminomethyl)-6-fluorophenoxy]-1-piperidin-1-ylethanone
CID 115953353
2-[2-chloro-6-(propylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 115953102
2-(2,6-dibromophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 60594267
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
2-[2-(2-aminopropyl)-6-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 115958026

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 61390455) is 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone is CC(C)NCc1cccc(Br)c1OCC(=O)N1CCCC1.
What is the InChIKey of 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is KKKPRGFMKHPUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12(2)18-10-13-6-5-7-14(17)16(13)21-11-15(20)19-8-3-4-9-19/h5-7,12,18H,3-4,8-11H2,1-2H3.
What are the key properties of 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 355.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 61390455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).