N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine

C15H15BrN2O2 — CID 63063144

IUPACN-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccccc1CCNCc1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O2/c16-14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)18(19)20/h1-7,10,17H,8-9,11H2
InChIKeyOPVVHFFLIGSCKC-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.69
Rot. Bonds6

About N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine

N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine (PubChem CID 63063144) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine
PubChem CID63063144
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine
SMILESO=[N+]([O-])c1ccccc1CCNCc1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O2/c16-14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)18(19)20/h1-7,10,17H,8-9,11H2
InChIKeyOPVVHFFLIGSCKC-UHFFFAOYSA-N
XLogP3.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
CID 78916588
N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114380977
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 1358710
N-[(2,5-difluorophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63793575
2-(2-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43224384
2-(2-nitrophenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 63063473
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine (CID 63063144) is N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine is O=[N+]([O-])c1ccccc1CCNCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine?
The InChIKey is OPVVHFFLIGSCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-14-6-3-4-12(10-14)11-17-9-8-13-5-1-2-7-15(13)18(19)20/h1-7,10,17H,8-9,11H2.
What are the key properties of N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine?
N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine has a molecular weight of 335.20 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine is sourced from PubChem (CID 63063144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).