3-(4-bromobut-1-ynyl)-5-methoxyaniline

C11H12BrNO — CID 170466174

IUPAC3-(4-bromobut-1-ynyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(C#CCCBr)c1
InChIInChI=1S/C11H12BrNO/c1-14-11-7-9(4-2-3-5-12)6-10(13)8-11/h6-8H,3,5,13H2,1H3
InChIKeyFNYUBKXVHJCKDM-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.41
Rot. Bonds2

About 3-(4-bromobut-1-ynyl)-5-methoxyaniline

3-(4-bromobut-1-ynyl)-5-methoxyaniline (PubChem CID 170466174) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)-5-methoxyaniline
PubChem CID170466174
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name3-(4-bromobut-1-ynyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(C#CCCBr)c1
InChIInChI=1S/C11H12BrNO/c1-14-11-7-9(4-2-3-5-12)6-10(13)8-11/h6-8H,3,5,13H2,1H3
InChIKeyFNYUBKXVHJCKDM-UHFFFAOYSA-N
XLogP2.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)-5-methoxyaniline?
The IUPAC name of 3-(4-bromobut-1-ynyl)-5-methoxyaniline (CID 170466174) is 3-(4-bromobut-1-ynyl)-5-methoxyaniline.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)-5-methoxyaniline?
The canonical SMILES for 3-(4-bromobut-1-ynyl)-5-methoxyaniline is COc1cc(N)cc(C#CCCBr)c1.
What is the InChIKey of 3-(4-bromobut-1-ynyl)-5-methoxyaniline?
The InChIKey is FNYUBKXVHJCKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-14-11-7-9(4-2-3-5-12)6-10(13)8-11/h6-8H,3,5,13H2,1H3.
What are the key properties of 3-(4-bromobut-1-ynyl)-5-methoxyaniline?
3-(4-bromobut-1-ynyl)-5-methoxyaniline has a molecular weight of 254.13 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)-5-methoxyaniline is sourced from PubChem (CID 170466174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).