N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

C13H20BrN3O3 — CID 103952761

IUPACN-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCN(C)CCOCCNCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O3/c1-16(2)6-8-20-7-5-15-10-11-9-12(14)3-4-13(11)17(18)19/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyCOLMTNGARBCODA-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.03
Rot. Bonds9

About N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (PubChem CID 103952761) has the molecular formula C13H20BrN3O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
PubChem CID103952761
Molecular FormulaC13H20BrN3O3
Molecular Weight346.23 g/mol
Exact Mass345.07
IUPAC NameN-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCN(C)CCOCCNCc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H20BrN3O3/c1-16(2)6-8-20-7-5-15-10-11-9-12(14)3-4-13(11)17(18)19/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyCOLMTNGARBCODA-UHFFFAOYSA-N
XLogP2.03
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-nitrophenyl)methyl]-2-but-3-enoxyethanamine
CID 103859207
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
N-[(2-chloro-4-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080782
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952831
1-(5-bromo-2-nitrophenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 113340228
N-[(4-bromo-2-nitrophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 114381520
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952766
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
1-(5-bromo-2-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955009

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The IUPAC name of N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (CID 103952761) is N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The canonical SMILES for N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is CN(C)CCOCCNCc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The InChIKey is COLMTNGARBCODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3/c1-16(2)6-8-20-7-5-15-10-11-9-12(14)3-4-13(11)17(18)19/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine has a molecular weight of 346.23 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-nitrophenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is sourced from PubChem (CID 103952761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).