3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine

C14H14BrN3O2 — CID 80794115

IUPAC3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCN(Cc1ccccc1Br)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O2/c1-17(9-10-4-2-3-5-14(10)15)12-6-11(16)7-13(8-12)18(19)20/h2-8H,9,16H2,1H3
InChIKeyILTAGSYNPBEJHX-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.58
Rot. Bonds4

About 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine

3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80794115) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80794115
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCN(Cc1ccccc1Br)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O2/c1-17(9-10-4-2-3-5-14(10)15)12-6-11(16)7-13(8-12)18(19)20/h2-8H,9,16H2,1H3
InChIKeyILTAGSYNPBEJHX-UHFFFAOYSA-N
XLogP3.58
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-N-methyl-3-N-[(2-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80794592
3-N-[(2-bromophenyl)methyl]-3-N,5-dimethylbenzene-1,3-diamine
CID 112647329
N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline
CID 106494149
N-[(2-bromophenyl)methyl]-N-methyl-3,5-dinitrobenzamide
CID 32812242
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-propoxybenzene-1,3-diamine
CID 80725040
4-N-[(2-bromophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123939
2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
CID 115499199
3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80777284
3-(3-amino-N-methyl-5-nitroanilino)propanenitrile
CID 80754307
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine (CID 80794115) is 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine is CN(Cc1ccccc1Br)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is ILTAGSYNPBEJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-17(9-10-4-2-3-5-14(10)15)12-6-11(16)7-13(8-12)18(19)20/h2-8H,9,16H2,1H3.
What are the key properties of 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 336.19 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80794115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).