4-[4-(3-bromoprop-1-enyl)phenoxy]aniline

C15H14BrNO — CID 169476413

IUPAC4-[4-(3-bromoprop-1-enyl)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(C=CCBr)cc2)cc1
InChIInChI=1S/C15H14BrNO/c16-11-1-2-12-3-7-14(8-4-12)18-15-9-5-13(17)6-10-15/h1-10H,11,17H2
InChIKeyMNQUBOIZYVINCH-UHFFFAOYSA-N
MW304.19 g/mol
LogP4.47
Rot. Bonds4

About 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline

4-[4-(3-bromoprop-1-enyl)phenoxy]aniline (PubChem CID 169476413) has the molecular formula C15H14BrNO and a molecular weight of 304.19 g/mol. Its IUPAC name is 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline.

Molecular Properties

Compound Name4-[4-(3-bromoprop-1-enyl)phenoxy]aniline
PubChem CID169476413
Molecular FormulaC15H14BrNO
Molecular Weight304.19 g/mol
Exact Mass303.03
IUPAC Name4-[4-(3-bromoprop-1-enyl)phenoxy]aniline
SMILESNc1ccc(Oc2ccc(C=CCBr)cc2)cc1
InChIInChI=1S/C15H14BrNO/c16-11-1-2-12-3-7-14(8-4-12)18-15-9-5-13(17)6-10-15/h1-10H,11,17H2
InChIKeyMNQUBOIZYVINCH-UHFFFAOYSA-N
XLogP4.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline?
The IUPAC name of 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline (CID 169476413) is 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline.
What is the SMILES notation for 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline?
The canonical SMILES for 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline is Nc1ccc(Oc2ccc(C=CCBr)cc2)cc1.
What is the InChIKey of 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline?
The InChIKey is MNQUBOIZYVINCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO/c16-11-1-2-12-3-7-14(8-4-12)18-15-9-5-13(17)6-10-15/h1-10H,11,17H2.
What are the key properties of 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline?
4-[4-(3-bromoprop-1-enyl)phenoxy]aniline has a molecular weight of 304.19 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromoprop-1-enyl)phenoxy]aniline is sourced from PubChem (CID 169476413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).