4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline

C15H15BrN2O2 — CID 79768069

IUPAC4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
SMILESCCc1ccc(CNc2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-11-3-5-12(6-4-11)10-17-13-7-8-14(16)15(9-13)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyAPKITSVKTVCOBA-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.53
Rot. Bonds5

About 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline

4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline (PubChem CID 79768069) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
PubChem CID79768069
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
SMILESCCc1ccc(CNc2ccc(Br)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-11-3-5-12(6-4-11)10-17-13-7-8-14(16)15(9-13)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyAPKITSVKTVCOBA-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

4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
4-bromo-N-[(4-methoxy-3-methylphenyl)methyl]-3-nitroaniline
CID 79753179
4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212
N-[(3-bromo-4-methylphenyl)methyl]-4-ethyl-3-nitroaniline
CID 105401310
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-3-nitroaniline
CID 81436605
4-[(4-bromo-3-nitrophenyl)methylamino]-2-fluorophenol
CID 64794278

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline (CID 79768069) is 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline is CCc1ccc(CNc2ccc(Br)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline?
The InChIKey is APKITSVKTVCOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-11-3-5-12(6-4-11)10-17-13-7-8-14(16)15(9-13)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline?
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline 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 4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 79768069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).