4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline

C15H15BrN2O2 — CID 28596634

IUPAC4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
SMILESCc1cc(Br)cc(C)c1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2/c1-10-7-13(16)8-11(2)15(10)17-9-12-5-3-4-6-14(12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyLAAXDGIIVNQQHC-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.59
Rot. Bonds4

About 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline

4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 28596634) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
PubChem CID28596634
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline
SMILESCc1cc(Br)cc(C)c1NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrN2O2/c1-10-7-13(16)8-11(2)15(10)17-9-12-5-3-4-6-14(12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyLAAXDGIIVNQQHC-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.59
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

4-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylaniline
CID 107348904
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
2-bromo-6-chloro-4-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 107610150
2-bromo-6-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 103741870
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
CID 104725978
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
CID 55032781
N-[(5-fluoro-2-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332074
2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63490060

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline (CID 28596634) is 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline is Cc1cc(Br)cc(C)c1NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is LAAXDGIIVNQQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-7-13(16)8-11(2)15(10)17-9-12-5-3-4-6-14(12)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline?
4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 335.20 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethyl-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 28596634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).