N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline

C15H15BrN2O2 — CID 60792155

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H15BrN2O2/c1-2-11-5-3-4-6-15(11)17-10-12-7-8-13(18(19)20)9-14(12)16/h3-9,17H,2,10H2,1H3
InChIKeyOOEJBOLJRNRKAY-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.53
Rot. Bonds5

About N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline

N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline (PubChem CID 60792155) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
PubChem CID60792155
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C15H15BrN2O2/c1-2-11-5-3-4-6-15(11)17-10-12-7-8-13(18(19)20)9-14(12)16/h3-9,17H,2,10H2,1H3
InChIKeyOOEJBOLJRNRKAY-UHFFFAOYSA-N
XLogP4.53
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.53
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

2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
2-[(2-bromo-4-nitrophenyl)methylamino]benzonitrile
CID 60791049
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2-bromo-N-[(2-ethoxyphenyl)methyl]-4-nitroaniline
CID 43742230
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
N-[[2-(2,4-dinitrophenoxy)phenyl]methyl]-2-ethylaniline
CID 126123177
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline (CID 60792155) is N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline is CCc1ccccc1NCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline?
The InChIKey is OOEJBOLJRNRKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-11-5-3-4-6-15(11)17-10-12-7-8-13(18(19)20)9-14(12)16/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline?
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline has a molecular weight of 335.20 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline is sourced from PubChem (CID 60792155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).