3-bromo-4-nitro-N-(3-phenylpropyl)aniline

C15H15BrN2O2 — CID 82862052

IUPAC3-bromo-4-nitro-N-(3-phenylpropyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCCc2ccccc2)cc1Br
InChIInChI=1S/C15H15BrN2O2/c16-14-11-13(8-9-15(14)18(19)20)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2
InChIKeyNJYBBRGWCSENCP-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.40
Rot. Bonds6

About 3-bromo-4-nitro-N-(3-phenylpropyl)aniline

3-bromo-4-nitro-N-(3-phenylpropyl)aniline (PubChem CID 82862052) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name3-bromo-4-nitro-N-(3-phenylpropyl)aniline
PubChem CID82862052
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name3-bromo-4-nitro-N-(3-phenylpropyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCCc2ccccc2)cc1Br
InChIInChI=1S/C15H15BrN2O2/c16-14-11-13(8-9-15(14)18(19)20)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2
InChIKeyNJYBBRGWCSENCP-UHFFFAOYSA-N
XLogP4.40
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-fluorophenyl)methyl]-4-nitroaniline
CID 82861306
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
3-bromo-4-methyl-N-(4-phenylbutyl)aniline
CID 114333358
6-nitro-N-(3-phenylpropyl)pyridin-3-amine
CID 60631720
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
3-bromo-N-[(4-bromo-3-fluorophenyl)methyl]-4-nitroaniline
CID 82862201
3-ethoxy-4-nitro-N-(2-phenylethyl)aniline
CID 63671420
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429
3-bromo-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 82864277

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-(3-phenylpropyl)aniline?
The IUPAC name of 3-bromo-4-nitro-N-(3-phenylpropyl)aniline (CID 82862052) is 3-bromo-4-nitro-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 3-bromo-4-nitro-N-(3-phenylpropyl)aniline?
The canonical SMILES for 3-bromo-4-nitro-N-(3-phenylpropyl)aniline is O=[N+]([O-])c1ccc(NCCCc2ccccc2)cc1Br.
What is the InChIKey of 3-bromo-4-nitro-N-(3-phenylpropyl)aniline?
The InChIKey is NJYBBRGWCSENCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-14-11-13(8-9-15(14)18(19)20)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2.
What are the key properties of 3-bromo-4-nitro-N-(3-phenylpropyl)aniline?
3-bromo-4-nitro-N-(3-phenylpropyl)aniline has a molecular weight of 335.20 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 82862052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).