2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C16H21BrN2O2 — CID 43277676

IUPAC2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(Br)cc1CNC1CC1)N1CCCC1
InChIInChI=1S/C16H21BrN2O2/c17-13-3-6-15(12(9-13)10-18-14-4-5-14)21-11-16(20)19-7-1-2-8-19/h3,6,9,14,18H,1-2,4-5,7-8,10-11H2
InChIKeyHVPBURIWULWNQV-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.70
Rot. Bonds6

About 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 43277676) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID43277676
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(Br)cc1CNC1CC1)N1CCCC1
InChIInChI=1S/C16H21BrN2O2/c17-13-3-6-15(12(9-13)10-18-14-4-5-14)21-11-16(20)19-7-1-2-8-19/h3,6,9,14,18H,1-2,4-5,7-8,10-11H2
InChIKeyHVPBURIWULWNQV-UHFFFAOYSA-N
XLogP2.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-[4-bromo-2-(methylaminomethyl)phenoxy]ethanone
CID 43277454
2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053952
1-[4-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43224255
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]cyclobutanamine
CID 62415523
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
4-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-N-methylbutanamide
CID 63890091
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]acetonitrile
CID 60883120
2-[4-bromo-2-[(cyclopentylamino)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 979929
2-(1,6-dibromonaphthalen-2-yl)oxy-1-pyrrolidin-1-ylethanone
CID 3330511

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 43277676) is 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(Br)cc1CNC1CC1)N1CCCC1.
What is the InChIKey of 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is HVPBURIWULWNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c17-13-3-6-15(12(9-13)10-18-14-4-5-14)21-11-16(20)19-7-1-2-8-19/h3,6,9,14,18H,1-2,4-5,7-8,10-11H2.
What are the key properties of 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 353.26 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(cyclopropylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43277676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).