2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone

C12H12BrNO — CID 170466552

IUPAC2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
SMILESNCC(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C12H12BrNO/c13-8-2-1-3-10-4-6-11(7-5-10)12(15)9-14/h4-7H,2,8-9,14H2
InChIKeySZXJQYXJHGJOAN-UHFFFAOYSA-N
MW266.14 g/mol
LogP1.96
Rot. Bonds3

About 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone

2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone (PubChem CID 170466552) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
PubChem CID170466552
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
SMILESNCC(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C12H12BrNO/c13-8-2-1-3-10-4-6-11(7-5-10)12(15)9-14/h4-7H,2,8-9,14H2
InChIKeySZXJQYXJHGJOAN-UHFFFAOYSA-N
XLogP1.96
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170467063
1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
CID 170466655
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
CID 170466677
5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
CID 170466528
2-amino-4-(4-bromobut-1-ynyl)benzoic acid
CID 170466531
2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170467064
2-amino-1-(4-hydroxyphenyl)ethanone;dihydrochloride
CID 131675810
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
[4-(4-bromobut-1-ynyl)-2-fluorophenyl]methanamine
CID 170466096
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone?
The IUPAC name of 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone (CID 170466552) is 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone is NCC(=O)c1ccc(C#CCCBr)cc1.
What is the InChIKey of 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone?
The InChIKey is SZXJQYXJHGJOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c13-8-2-1-3-10-4-6-11(7-5-10)12(15)9-14/h4-7H,2,8-9,14H2.
What are the key properties of 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone?
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone has a molecular weight of 266.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone is sourced from PubChem (CID 170466552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).