4-(2-bromoethynyl)-N,N-dimethylaniline

C10H10BrN — CID 86205951

IUPAC4-(2-bromoethynyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CBr)cc1
InChIInChI=1S/C10H10BrN/c1-12(2)10-5-3-9(4-6-10)7-8-11/h3-6H,1-2H3
InChIKeyDVDAEDHCEGDXPP-UHFFFAOYSA-N
MW224.10 g/mol
LogP2.46
Rot. Bonds1

About 4-(2-bromoethynyl)-N,N-dimethylaniline

4-(2-bromoethynyl)-N,N-dimethylaniline (PubChem CID 86205951) has the molecular formula C10H10BrN and a molecular weight of 224.10 g/mol. Its IUPAC name is 4-(2-bromoethynyl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(2-bromoethynyl)-N,N-dimethylaniline
PubChem CID86205951
Molecular FormulaC10H10BrN
Molecular Weight224.10 g/mol
Exact Mass223.00
IUPAC Name4-(2-bromoethynyl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(C#CBr)cc1
InChIInChI=1S/C10H10BrN/c1-12(2)10-5-3-9(4-6-10)7-8-11/h3-6H,1-2H3
InChIKeyDVDAEDHCEGDXPP-UHFFFAOYSA-N
XLogP2.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(2-bromoethynyl)benzene
CID 11055182
4-(3-bromoprop-1-ynyl)-N,N-dimethylaniline
CID 130055868
3-[4-(dimethylamino)phenyl]prop-2-yne-1-thiol
CID 169486585
4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733
4-[8-[2-[4-(dimethylamino)phenyl]ethynyl]-9-methyl-3-propan-2-ylidenedec-8-en-1,4,6-triynyl]-N,N-dimethylaniline
CID 101132610
N,N-dimethyl-4-(4-methylpent-1-ynyl)aniline
CID 146003218
N,N-dimethyl-4-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]aniline
CID 102353310
4-[2-(2,6-difluorophenyl)ethynyl]-N,N-dimethylaniline
CID 118387940
4-[(E)-3,4-diethynyl-6-(4-nitrophenyl)hex-3-en-1,5-diynyl]-N,N-dimethylaniline
CID 101353728
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
4-[4-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]buta-1,3-diynyl]-N,N-dimethylaniline
CID 102175610
4-[2-[3-[(E)-2-[4-[(E)-2-[2,5-bis[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethenyl]phenyl]ethenyl]-4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
CID 102264095

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethynyl)-N,N-dimethylaniline?
The IUPAC name of 4-(2-bromoethynyl)-N,N-dimethylaniline (CID 86205951) is 4-(2-bromoethynyl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(2-bromoethynyl)-N,N-dimethylaniline?
The canonical SMILES for 4-(2-bromoethynyl)-N,N-dimethylaniline is CN(C)c1ccc(C#CBr)cc1.
What is the InChIKey of 4-(2-bromoethynyl)-N,N-dimethylaniline?
The InChIKey is DVDAEDHCEGDXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN/c1-12(2)10-5-3-9(4-6-10)7-8-11/h3-6H,1-2H3.
What are the key properties of 4-(2-bromoethynyl)-N,N-dimethylaniline?
4-(2-bromoethynyl)-N,N-dimethylaniline has a molecular weight of 224.10 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethynyl)-N,N-dimethylaniline is sourced from PubChem (CID 86205951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).