5-bromo-N-but-2-ynyl-2-methylaniline

C11H12BrN — CID 62311932

IUPAC5-bromo-N-but-2-ynyl-2-methylaniline
SMILESCC#CCNc1cc(Br)ccc1C
InChIInChI=1S/C11H12BrN/c1-3-4-7-13-11-8-10(12)6-5-9(11)2/h5-6,8,13H,7H2,1-2H3
InChIKeyCKCCYTGQWHSZHG-UHFFFAOYSA-N
MW238.13 g/mol
LogP3.19
Rot. Bonds2

About 5-bromo-N-but-2-ynyl-2-methylaniline

5-bromo-N-but-2-ynyl-2-methylaniline (PubChem CID 62311932) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 5-bromo-N-but-2-ynyl-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-but-2-ynyl-2-methylaniline
PubChem CID62311932
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name5-bromo-N-but-2-ynyl-2-methylaniline
SMILESCC#CCNc1cc(Br)ccc1C
InChIInChI=1S/C11H12BrN/c1-3-4-7-13-11-8-10(12)6-5-9(11)2/h5-6,8,13H,7H2,1-2H3
InChIKeyCKCCYTGQWHSZHG-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 53.19
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

5-bromo-2-(but-2-ynylamino)benzoic acid
CID 114895978
5-bromo-N-(2-methoxyethyl)-2-methylaniline
CID 43806040
N-[(4-aminophenyl)methyl]-5-bromo-2-methylaniline
CID 115212391
N'-(5-bromo-2-methylphenyl)-2,2-dimethylpropane-1,3-diamine
CID 115199854
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408
4-bromo-N-but-2-ynyl-3,5-dimethylaniline
CID 107573539
5-bromo-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 61485193
N-[(1-aminocyclopropyl)methyl]-5-bromo-2-methylaniline
CID 115256437
methyl 2-(5-bromo-2-methylanilino)acetate
CID 43806066
(5-bromo-2-methylphenyl)hydrazine;hydrochloride
CID 22279963
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
5-bromo-2-methyl-N-(3-phenylpropyl)aniline
CID 43729393

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-but-2-ynyl-2-methylaniline?
The IUPAC name of 5-bromo-N-but-2-ynyl-2-methylaniline (CID 62311932) is 5-bromo-N-but-2-ynyl-2-methylaniline.
What is the SMILES notation for 5-bromo-N-but-2-ynyl-2-methylaniline?
The canonical SMILES for 5-bromo-N-but-2-ynyl-2-methylaniline is CC#CCNc1cc(Br)ccc1C.
What is the InChIKey of 5-bromo-N-but-2-ynyl-2-methylaniline?
The InChIKey is CKCCYTGQWHSZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-3-4-7-13-11-8-10(12)6-5-9(11)2/h5-6,8,13H,7H2,1-2H3.
What are the key properties of 5-bromo-N-but-2-ynyl-2-methylaniline?
5-bromo-N-but-2-ynyl-2-methylaniline has a molecular weight of 238.13 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-but-2-ynyl-2-methylaniline is sourced from PubChem (CID 62311932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).