2,6-dibromo-N-but-2-ynylaniline

C10H9Br2N — CID 107599082

IUPAC2,6-dibromo-N-but-2-ynylaniline
SMILESCC#CCNc1c(Br)cccc1Br
InChIInChI=1S/C10H9Br2N/c1-2-3-7-13-10-8(11)5-4-6-9(10)12/h4-6,13H,7H2,1H3
InChIKeyBKVBPDZSASHJTL-UHFFFAOYSA-N
MW303.00 g/mol
LogP3.65
Rot. Bonds2

About 2,6-dibromo-N-but-2-ynylaniline

2,6-dibromo-N-but-2-ynylaniline (PubChem CID 107599082) has the molecular formula C10H9Br2N and a molecular weight of 303.00 g/mol. Its IUPAC name is 2,6-dibromo-N-but-2-ynylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-but-2-ynylaniline
PubChem CID107599082
Molecular FormulaC10H9Br2N
Molecular Weight303.00 g/mol
Exact Mass300.91
IUPAC Name2,6-dibromo-N-but-2-ynylaniline
SMILESCC#CCNc1c(Br)cccc1Br
InChIInChI=1S/C10H9Br2N/c1-2-3-7-13-10-8(11)5-4-6-9(10)12/h4-6,13H,7H2,1H3
InChIKeyBKVBPDZSASHJTL-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.00
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline
CID 107598980
N-[1-(2-bromophenyl)ethyl]but-2-yn-1-amine
CID 115865718
4-bromo-N-but-2-ynyl-3,5-dimethylaniline
CID 107573539
2,6-dibromo-N-decylaniline
CID 107599083
5-bromo-N-but-2-ynyl-2-methylaniline
CID 62311932
2,6-dibromo-N-(2-methylpentyl)aniline
CID 107597227
3-bromo-2-(methoxymethyl)-N-pent-3-ynylaniline
CID 104806440
2,6-dibromo-N-[(4-propan-2-ylphenyl)methyl]aniline
CID 107597110
2-bromo-N-(4-methoxybut-2-ynyl)aniline
CID 130607934
2,6-dibromo-N-(3-ethylsulfanylpropyl)aniline
CID 107597741
2,6-dibromo-N-(2-propylsulfonylethyl)aniline
CID 107599018
2,6-dibromo-N-pentan-3-ylaniline
CID 107597667

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-but-2-ynylaniline?
The IUPAC name of 2,6-dibromo-N-but-2-ynylaniline (CID 107599082) is 2,6-dibromo-N-but-2-ynylaniline.
What is the SMILES notation for 2,6-dibromo-N-but-2-ynylaniline?
The canonical SMILES for 2,6-dibromo-N-but-2-ynylaniline is CC#CCNc1c(Br)cccc1Br.
What is the InChIKey of 2,6-dibromo-N-but-2-ynylaniline?
The InChIKey is BKVBPDZSASHJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N/c1-2-3-7-13-10-8(11)5-4-6-9(10)12/h4-6,13H,7H2,1H3.
What are the key properties of 2,6-dibromo-N-but-2-ynylaniline?
2,6-dibromo-N-but-2-ynylaniline has a molecular weight of 303.00 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-but-2-ynylaniline is sourced from PubChem (CID 107599082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).