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

C13H19BrN2O2 — CID 114048541

IUPAC2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
SMILESCOC1CN(Cc2cccc(N)c2Br)CC1OC
InChIInChI=1S/C13H19BrN2O2/c1-17-11-7-16(8-12(11)18-2)6-9-4-3-5-10(15)13(9)14/h3-5,11-12H,6-8,15H2,1-2H3
InChIKeyAYTOSHUYZLDSAZ-UHFFFAOYSA-N
MW315.21 g/mol
LogP1.88
Rot. Bonds4

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

2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline (PubChem CID 114048541) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
PubChem CID114048541
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
SMILESCOC1CN(Cc2cccc(N)c2Br)CC1OC
InChIInChI=1S/C13H19BrN2O2/c1-17-11-7-16(8-12(11)18-2)6-9-4-3-5-10(15)13(9)14/h3-5,11-12H,6-8,15H2,1-2H3
InChIKeyAYTOSHUYZLDSAZ-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

2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
CID 103531128
2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline
CID 114048479
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline
CID 114048533
4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione
CID 114048525
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-nitroaniline
CID 103538644
2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
CID 114048476
[6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-pyridinyl]methanamine
CID 106907312
2-[2-(3,4-dimethoxypyrrolidin-1-yl)ethoxy]aniline
CID 103531079
2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline
CID 114048507
(3R,4R)-1-[(2-fluorophenyl)methyl]-4-methoxypyrrolidin-3-ol
CID 126793647
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351674

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline (CID 114048541) is 2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline is COC1CN(Cc2cccc(N)c2Br)CC1OC.
What is the InChIKey of 2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline?
The InChIKey is AYTOSHUYZLDSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-17-11-7-16(8-12(11)18-2)6-9-4-3-5-10(15)13(9)14/h3-5,11-12H,6-8,15H2,1-2H3.
What are the key properties of 2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline?
2-bromo-3-[(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-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 114048541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).