3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline

C15H15BrN2O3 — CID 82861030

IUPAC3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCOc1cc(Br)cc(NCCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-21-14-9-12(16)8-13(10-14)17-7-6-11-4-2-3-5-15(11)18(19)20/h2-5,8-10,17H,6-7H2,1H3
InChIKeyGUOOCEBQBARPKC-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.02
Rot. Bonds6

About 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline

3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline (PubChem CID 82861030) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
PubChem CID82861030
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCOc1cc(Br)cc(NCCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15BrN2O3/c1-21-14-9-12(16)8-13(10-14)17-7-6-11-4-2-3-5-15(11)18(19)20/h2-5,8-10,17H,6-7H2,1H3
InChIKeyGUOOCEBQBARPKC-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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

3-bromo-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methoxyaniline
CID 107349380
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676
3-bromo-5-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 82860216
3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63063133
4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107621608
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
2,6-dibromo-4-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63490060
2-[2-[(3-bromo-5-methoxyanilino)methyl]phenyl]acetic acid
CID 82861170

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
The IUPAC name of 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline (CID 82861030) is 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline is COc1cc(Br)cc(NCCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
The InChIKey is GUOOCEBQBARPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-14-9-12(16)8-13(10-14)17-7-6-11-4-2-3-5-15(11)18(19)20/h2-5,8-10,17H,6-7H2,1H3.
What are the key properties of 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline has a molecular weight of 351.20 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 82861030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).