4-[1-(3-bromophenyl)propylamino]-3-nitrophenol

C15H15BrN2O3 — CID 43792213

IUPAC4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
SMILESCCC(Nc1ccc(O)cc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-2-13(10-4-3-5-11(16)8-10)17-14-7-6-12(19)9-15(14)18(20)21/h3-9,13,17,19H,2H2,1H3
InChIKeyXWTHWCWGEFRRHI-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.63
Rot. Bonds5

About 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol

4-[1-(3-bromophenyl)propylamino]-3-nitrophenol (PubChem CID 43792213) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
PubChem CID43792213
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
SMILESCCC(Nc1ccc(O)cc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O3/c1-2-13(10-4-3-5-11(16)8-10)17-14-7-6-12(19)9-15(14)18(20)21/h3-9,13,17,19H,2H2,1H3
InChIKeyXWTHWCWGEFRRHI-UHFFFAOYSA-N
XLogP4.63
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-nitro-4-(1-phenylpropylamino)phenol
CID 43750945
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
CID 63454533
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451
4-[1-(2-fluorophenyl)propylamino]-3-nitrophenol
CID 115994326
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
4-[1-(4-chloro-2-nitroanilino)propyl]phenol
CID 43686336
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
N-[1-(4-bromophenyl)propyl]-2-nitroaniline
CID 43218014
N-[1-(3-bromophenyl)propyl]-2-ethylaniline
CID 43764541

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol?
The IUPAC name of 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol (CID 43792213) is 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol.
What is the SMILES notation for 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol?
The canonical SMILES for 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol is CCC(Nc1ccc(O)cc1[N+](=O)[O-])c1cccc(Br)c1.
What is the InChIKey of 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol?
The InChIKey is XWTHWCWGEFRRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-2-13(10-4-3-5-11(16)8-10)17-14-7-6-12(19)9-15(14)18(20)21/h3-9,13,17,19H,2H2,1H3.
What are the key properties of 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol?
4-[1-(3-bromophenyl)propylamino]-3-nitrophenol has a molecular weight of 351.20 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)propylamino]-3-nitrophenol is sourced from PubChem (CID 43792213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).