1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine

C14H12BrClN2O2 — CID 78916588

IUPAC1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCc2cccc(Br)c2)ccc1Cl
InChIInChI=1S/C14H12BrClN2O2/c15-12-3-1-2-10(6-12)8-17-9-11-4-5-13(16)14(7-11)18(19)20/h1-7,17H,8-9H2
InChIKeyLZXNEQDOYMYKHT-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.30
Rot. Bonds5

About 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine

1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine (PubChem CID 78916588) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
PubChem CID78916588
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cc(CNCc2cccc(Br)c2)ccc1Cl
InChIInChI=1S/C14H12BrClN2O2/c15-12-3-1-2-10(6-12)8-17-9-11-4-5-13(16)14(7-11)18(19)20/h1-7,17H,8-9H2
InChIKeyLZXNEQDOYMYKHT-UHFFFAOYSA-N
XLogP4.30
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.30
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

1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
2-bromo-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(3-bromophenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063144
N-[(3-bromophenyl)methyl]-2-chloro-6-nitrobenzamide
CID 63659649
N-[(4-bromo-3-chlorophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 103581646
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
2-[(4-chloro-3-nitrophenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852557
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 115558178
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 107789015
N-[(4-chloro-3-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115603094
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine (CID 78916588) is 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1cc(CNCc2cccc(Br)c2)ccc1Cl.
What is the InChIKey of 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine?
The InChIKey is LZXNEQDOYMYKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c15-12-3-1-2-10(6-12)8-17-9-11-4-5-13(16)14(7-11)18(19)20/h1-7,17H,8-9H2.
What are the key properties of 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine?
1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine has a molecular weight of 355.62 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 78916588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).