2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine

C14H21BrN2O2 — CID 103531005

IUPAC2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
SMILESCOC1CN(C(CN)c2cccc(Br)c2)CC1OC
InChIInChI=1S/C14H21BrN2O2/c1-18-13-8-17(9-14(13)19-2)12(7-16)10-4-3-5-11(15)6-10/h3-6,12-14H,7-9,16H2,1-2H3
InChIKeyAEXVDIUFFPOBIM-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.79
Rot. Bonds5

About 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine

2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine (PubChem CID 103531005) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
PubChem CID103531005
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
SMILESCOC1CN(C(CN)c2cccc(Br)c2)CC1OC
InChIInChI=1S/C14H21BrN2O2/c1-18-13-8-17(9-14(13)19-2)12(7-16)10-4-3-5-11(15)6-10/h3-6,12-14H,7-9,16H2,1-2H3
InChIKeyAEXVDIUFFPOBIM-UHFFFAOYSA-N
XLogP1.79
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-fluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531943
2-(3,4-difluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531860
1-(3-bromophenyl)-3-(3,4-dimethoxypyrrolidin-1-yl)propan-1-amine
CID 103539140
1-[2-amino-1-(3-bromophenyl)ethyl]-N,N-dimethylpiperidin-4-amine
CID 43585829
2-(3-bromophenyl)-2-(2-methylmorpholin-4-yl)ethanamine
CID 16792080
1-[1-[2-amino-1-(3-bromophenyl)ethyl]pyrrolidin-3-yl]ethanol
CID 112624625
2-(3-bromophenyl)-2-(4-tert-butylpiperazin-1-yl)ethanamine
CID 61429621
2-(2,4-difluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531886
1-(3-bromophenyl)-3-(3,4-dimethoxypyrrolidin-1-yl)-N-methylpropan-1-amine
CID 103539152
2-(3,4-dimethylpyrrolidin-1-yl)-2-[3-(methoxymethyl)phenyl]ethanamine
CID 79188956
2-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531970
2-(3-chloro-5-fluorophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine
CID 103531787

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine?
The IUPAC name of 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine (CID 103531005) is 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine?
The canonical SMILES for 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine is COC1CN(C(CN)c2cccc(Br)c2)CC1OC.
What is the InChIKey of 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine?
The InChIKey is AEXVDIUFFPOBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-18-13-8-17(9-14(13)19-2)12(7-16)10-4-3-5-11(15)6-10/h3-6,12-14H,7-9,16H2,1-2H3.
What are the key properties of 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine?
2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine has a molecular weight of 329.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(3,4-dimethoxypyrrolidin-1-yl)ethanamine is sourced from PubChem (CID 103531005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).