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

C14H12Br2N2O2 — CID 114381152

IUPAC1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCc1ccccc1Br
InChIInChI=1S/C14H12Br2N2O2/c15-12-6-5-11(14(7-12)18(19)20)9-17-8-10-3-1-2-4-13(10)16/h1-7,17H,8-9H2
InChIKeyKNAVGLHTRXGDIW-UHFFFAOYSA-N
MW400.07 g/mol
LogP4.41
Rot. Bonds5

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

1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine (PubChem CID 114381152) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
PubChem CID114381152
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCc1ccccc1Br
InChIInChI=1S/C14H12Br2N2O2/c15-12-6-5-11(14(7-12)18(19)20)9-17-8-10-3-1-2-4-13(10)16/h1-7,17H,8-9H2
InChIKeyKNAVGLHTRXGDIW-UHFFFAOYSA-N
XLogP4.41
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.07
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114380977
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 61016314
N-[(4-bromo-2-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 114380972
1-(4-bromo-2-nitrophenyl)-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 114381247
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
1-(4-bromo-2-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699049

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine (CID 114381152) is 1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine is O=[N+]([O-])c1cc(Br)ccc1CNCc1ccccc1Br.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine?
The InChIKey is KNAVGLHTRXGDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c15-12-6-5-11(14(7-12)18(19)20)9-17-8-10-3-1-2-4-13(10)16/h1-7,17H,8-9H2.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine?
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine has a molecular weight of 400.07 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine is sourced from PubChem (CID 114381152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).