4-bromo-N-but-2-ynyl-3,5-dimethylaniline

C12H14BrN — CID 107573539

IUPAC4-bromo-N-but-2-ynyl-3,5-dimethylaniline
SMILESCC#CCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H14BrN/c1-4-5-6-14-11-7-9(2)12(13)10(3)8-11/h7-8,14H,6H2,1-3H3
InChIKeySJVZXTYNQUFLLH-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.50
Rot. Bonds2

About 4-bromo-N-but-2-ynyl-3,5-dimethylaniline

4-bromo-N-but-2-ynyl-3,5-dimethylaniline (PubChem CID 107573539) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 4-bromo-N-but-2-ynyl-3,5-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-but-2-ynyl-3,5-dimethylaniline
PubChem CID107573539
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name4-bromo-N-but-2-ynyl-3,5-dimethylaniline
SMILESCC#CCNc1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H14BrN/c1-4-5-6-14-11-7-9(2)12(13)10(3)8-11/h7-8,14H,6H2,1-3H3
InChIKeySJVZXTYNQUFLLH-UHFFFAOYSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.50
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

N-but-2-ynyl-3,4,5-trifluoroaniline
CID 62809759
3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile
CID 107573585
2-(4-bromo-3,5-dimethylanilino)acetic acid
CID 107573485
N-(4-bromo-3,5-dimethylphenyl)-N'-tert-butylethane-1,2-diamine
CID 107572142
4-bromo-3,5-dimethyl-N-nonylaniline
CID 107573583
3-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpropan-1-ol
CID 107571895
N-benzyl-4-bromo-3,5-dimethylaniline
CID 107572244
4-bromo-N-[(4-bromophenyl)methyl]-3,5-dimethylaniline
CID 107572070
2,6-dibromo-N-but-2-ynylaniline
CID 107599082
5-(4-bromo-3,5-dimethylanilino)-2,2-dimethylpentanenitrile
CID 103579712
2-(4-bromo-3,5-dimethylanilino)-N-phenylacetamide
CID 107573643
2-(4-bromo-3,5-dimethylanilino)-N-(4-methylphenyl)acetamide
CID 107573574

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-but-2-ynyl-3,5-dimethylaniline?
The IUPAC name of 4-bromo-N-but-2-ynyl-3,5-dimethylaniline (CID 107573539) is 4-bromo-N-but-2-ynyl-3,5-dimethylaniline.
What is the SMILES notation for 4-bromo-N-but-2-ynyl-3,5-dimethylaniline?
The canonical SMILES for 4-bromo-N-but-2-ynyl-3,5-dimethylaniline is CC#CCNc1cc(C)c(Br)c(C)c1.
What is the InChIKey of 4-bromo-N-but-2-ynyl-3,5-dimethylaniline?
The InChIKey is SJVZXTYNQUFLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-4-5-6-14-11-7-9(2)12(13)10(3)8-11/h7-8,14H,6H2,1-3H3.
What are the key properties of 4-bromo-N-but-2-ynyl-3,5-dimethylaniline?
4-bromo-N-but-2-ynyl-3,5-dimethylaniline has a molecular weight of 252.15 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-but-2-ynyl-3,5-dimethylaniline is sourced from PubChem (CID 107573539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).