N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine

C13H18BrN3O2 — CID 106025703

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCN1CCCC1CNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-16-6-2-3-12(16)9-15-8-10-4-5-11(17(18)19)7-13(10)14/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyTZMYVMXPKXCDLI-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.54
Rot. Bonds5

About N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine

N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (PubChem CID 106025703) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
PubChem CID106025703
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
SMILESCN1CCCC1CNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H18BrN3O2/c1-16-6-2-3-12(16)9-15-8-10-4-5-11(17(18)19)7-13(10)14/h4-5,7,12,15H,2-3,6,8-9H2,1H3
InChIKeyTZMYVMXPKXCDLI-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

N-[(2-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103844959
N-[(2-bromo-3-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025353
N-[(2-bromo-4-nitrophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 63492255
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114338607
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 104952511
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
2-iodo-N-[(1-methylpiperidin-2-yl)methyl]-4-nitroaniline
CID 66095129

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine (CID 106025703) is N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine is CN1CCCC1CNCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
The InChIKey is TZMYVMXPKXCDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-16-6-2-3-12(16)9-15-8-10-4-5-11(17(18)19)7-13(10)14/h4-5,7,12,15H,2-3,6,8-9H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine?
N-[(2-bromo-4-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-4-nitrophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 106025703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).