N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine

C13H18BrN3O2 — CID 106025353

IUPACN-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCN1CCCC1CNCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H18BrN3O2/c1-16-7-3-5-11(16)9-15-8-10-4-2-6-12(13(10)14)17(18)19/h2,4,6,11,15H,3,5,7-9H2,1H3
InChIKeyUEBWAWBGNFJPPI-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.54
Rot. Bonds5

About N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine

N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (PubChem CID 106025353) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
PubChem CID106025353
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCN1CCCC1CNCc1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H18BrN3O2/c1-16-7-3-5-11(16)9-15-8-10-4-2-6-12(13(10)14)17(18)19/h2,4,6,11,15H,3,5,7-9H2,1H3
InChIKeyUEBWAWBGNFJPPI-UHFFFAOYSA-N
XLogP2.54
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(4-Bromo-3-nitrophenyl)methyl](methyl)amine hydrochloride
CID 165890248
N-[(2-bromo-5-nitrophenyl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 117652062
(2S)-1-[(2-bromo-5-nitrophenyl)methyl]-2-(trifluoromethyl)pyrrolidine
CID 150082103
2-[2-(2-Bromo-4-fluoro-6-nitrophenyl)ethenyl]pyrrolidine
CID 174571281
N-[(2-bromo-3-nitrophenyl)methyl]aniline
CID 56641656
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-bromo-3-nitrophenyl)methyl]-4-nitroaniline
CID 56641777
2-bromo-4-fluoro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43119303
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoroethanamine
CID 43223301
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43223313
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43223839
1-(4-bromo-3-nitrophenyl)-N-methylmethanamine
CID 43225164

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (CID 106025353) is N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine is CN1CCCC1CNCc1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The InChIKey is UEBWAWBGNFJPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-16-7-3-5-11(16)9-15-8-10-4-2-6-12(13(10)14)17(18)19/h2,4,6,11,15H,3,5,7-9H2,1H3.
What are the key properties of N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine has a molecular weight of 328.21 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 106025353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).