2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline

C13H19BrN2O2 — CID 103531057

IUPAC2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
SMILESCOC1CN(Cc2ccc(Br)c(N)c2)CC1OC
InChIInChI=1S/C13H19BrN2O2/c1-17-12-7-16(8-13(12)18-2)6-9-3-4-10(14)11(15)5-9/h3-5,12-13H,6-8,15H2,1-2H3
InChIKeyACTKLUFNPHEWHG-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.88
Rot. Bonds4

About 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline

2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline (PubChem CID 103531057) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
PubChem CID103531057
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
SMILESCOC1CN(Cc2ccc(Br)c(N)c2)CC1OC
InChIInChI=1S/C13H19BrN2O2/c1-17-12-7-16(8-13(12)18-2)6-9-3-4-10(14)11(15)5-9/h3-5,12-13H,6-8,15H2,1-2H3
InChIKeyACTKLUFNPHEWHG-UHFFFAOYSA-N
XLogP1.88
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-nitroaniline
CID 103538648
1-[(4-bromo-3-nitrophenyl)methyl]-3,4-dimethoxypyrrolidine
CID 103532659
2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 115557236
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 115557189
2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 114048541
5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103534857
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
1-[(3-amino-4-bromophenyl)methyl]-4-ethylpyrrolidin-2-one
CID 115557404
5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 103534936

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline (CID 103531057) is 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline is COC1CN(Cc2ccc(Br)c(N)c2)CC1OC.
What is the InChIKey of 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline?
The InChIKey is ACTKLUFNPHEWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-17-12-7-16(8-13(12)18-2)6-9-3-4-10(14)11(15)5-9/h3-5,12-13H,6-8,15H2,1-2H3.
What are the key properties of 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline?
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline has a molecular weight of 315.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 103531057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).