1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone

C14H16BrNO — CID 82967230

IUPAC1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone
SMILESC#CCN(CCC)c1ccc(Br)cc1C(C)=O
InChIInChI=1S/C14H16BrNO/c1-4-8-16(9-5-2)14-7-6-12(15)10-13(14)11(3)17/h1,6-7,10H,5,8-9H2,2-3H3
InChIKeyOOZOCTWMDVPUFA-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.50
Rot. Bonds5

About 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone

1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone (PubChem CID 82967230) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone
PubChem CID82967230
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone
SMILESC#CCN(CCC)c1ccc(Br)cc1C(C)=O
InChIInChI=1S/C14H16BrNO/c1-4-8-16(9-5-2)14-7-6-12(15)10-13(14)11(3)17/h1,6-7,10H,5,8-9H2,2-3H3
InChIKeyOOZOCTWMDVPUFA-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-[methyl(propyl)amino]phenyl]ethanone
CID 82967352
1-[5-bromo-2-[butyl(ethyl)amino]phenyl]ethanone
CID 82966709
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
1-[5-bromo-2-[cyclopropylmethyl(ethyl)amino]phenyl]ethanone
CID 82966661
1-[5-bromo-2-[methyl(pentan-3-yl)amino]phenyl]ethanone
CID 82967354
5-bromo-2-[2-(dimethylamino)ethyl-propylamino]benzenecarbothioamide
CID 114891660
1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol
CID 82970518
1-[5-[propyl(prop-2-ynyl)amino]furan-2-yl]ethanone
CID 104651831
N-(2-acetyl-4-bromophenyl)-N-formylpropanamide
CID 142451491
1-[5-bromo-2-[ethyl(pyridin-2-ylmethyl)amino]phenyl]ethanone
CID 82966670
1-[2-[ethyl(propyl)amino]phenyl]ethanone
CID 43268854
2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile
CID 114881266

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone (CID 82967230) is 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone is C#CCN(CCC)c1ccc(Br)cc1C(C)=O.
What is the InChIKey of 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone?
The InChIKey is OOZOCTWMDVPUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-4-8-16(9-5-2)14-7-6-12(15)10-13(14)11(3)17/h1,6-7,10H,5,8-9H2,2-3H3.
What are the key properties of 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone?
1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone has a molecular weight of 294.19 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone is sourced from PubChem (CID 82967230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).