4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline

C15H15BrN2O3 — CID 103464391

IUPAC4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline
SMILESCOCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H15BrN2O3/c1-21-10-14(11-5-3-2-4-6-11)17-12-7-8-13(16)15(9-12)18(19)20/h2-9,14,17H,10H2,1H3
InChIKeyNYYHMFQKBBTIRH-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.16
Rot. Bonds6

About 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline

4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline (PubChem CID 103464391) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline
PubChem CID103464391
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline
SMILESCOCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H15BrN2O3/c1-21-10-14(11-5-3-2-4-6-11)17-12-7-8-13(16)15(9-12)18(19)20/h2-9,14,17H,10H2,1H3
InChIKeyNYYHMFQKBBTIRH-UHFFFAOYSA-N
XLogP4.16
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methoxypropan-2-yl)-3-nitroaniline
CID 79768316
3-bromo-N-(2-methoxy-1-phenylethyl)-4-methylaniline
CID 103464261
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
3-bromo-N-(2-methoxy-1-phenylethyl)aniline
CID 103463420
3-bromo-4-fluoro-N-(2-methoxy-1-phenylethyl)aniline
CID 103464654
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-nitroaniline
CID 79767299
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
N-(2-methoxy-1-phenylethyl)-2-methyl-4-nitroaniline
CID 103463803
2,4,6-tribromo-N-(2-methoxy-1-phenylethyl)aniline
CID 103463564
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline?
The IUPAC name of 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline (CID 103464391) is 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline?
The canonical SMILES for 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline is COCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline?
The InChIKey is NYYHMFQKBBTIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-10-14(11-5-3-2-4-6-11)17-12-7-8-13(16)15(9-12)18(19)20/h2-9,14,17H,10H2,1H3.
What are the key properties of 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline?
4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline has a molecular weight of 351.20 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline is sourced from PubChem (CID 103464391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).