N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline

C15H15BrN2O2 — CID 103350428

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
SMILESCc1ccc(NCc2cc(Br)cc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C15H15BrN2O2/c1-10-3-4-15(11(2)5-10)17-9-12-6-13(16)8-14(7-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyLJPQJUQPEXMLBK-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.59
Rot. Bonds4

About N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline

N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline (PubChem CID 103350428) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
PubChem CID103350428
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
SMILESCc1ccc(NCc2cc(Br)cc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C15H15BrN2O2/c1-10-3-4-15(11(2)5-10)17-9-12-6-13(16)8-14(7-12)18(19)20/h3-8,17H,9H2,1-2H3
InChIKeyLJPQJUQPEXMLBK-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

N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
3-[(3-bromo-5-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 103350743
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline
CID 107606555
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
CID 103350889
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
N-[(3-bromo-5-nitrophenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103350893
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline (CID 103350428) is N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline is Cc1ccc(NCc2cc(Br)cc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline?
The InChIKey is LJPQJUQPEXMLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-3-4-15(11(2)5-10)17-9-12-6-13(16)8-14(7-12)18(19)20/h3-8,17H,9H2,1-2H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline?
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline 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 N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline is sourced from PubChem (CID 103350428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).