1-(2-bromo-3-methylphenyl)but-3-yn-1-amine

C11H12BrN — CID 107984695

IUPAC1-(2-bromo-3-methylphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cccc(C)c1Br
InChIInChI=1S/C11H12BrN/c1-3-5-10(13)9-7-4-6-8(2)11(9)12/h1,4,6-7,10H,5,13H2,2H3
InChIKeyXJFWOLZHBCEDBS-UHFFFAOYSA-N
MW238.13 g/mol
LogP2.78
Rot. Bonds2

About 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine

1-(2-bromo-3-methylphenyl)but-3-yn-1-amine (PubChem CID 107984695) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)but-3-yn-1-amine
PubChem CID107984695
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name1-(2-bromo-3-methylphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1cccc(C)c1Br
InChIInChI=1S/C11H12BrN/c1-3-5-10(13)9-7-4-6-8(2)11(9)12/h1,4,6-7,10H,5,13H2,2H3
InChIKeyXJFWOLZHBCEDBS-UHFFFAOYSA-N
XLogP2.78
TPSA26.02 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 ≤ 52.78
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

1-(2-bromo-3-methylphenyl)but-3-yn-1-ol
CID 107985878
1-(2-bromo-3-fluorophenyl)but-3-yn-1-amine
CID 114977875
1-(2-bromo-3-methylphenyl)-3-methylbutan-1-amine
CID 107984716
(3R)-3-amino-3-(2-bromo-3-methylphenyl)propan-1-ol
CID 130955641
1-(2-bromo-3-methylphenyl)-2-ethoxyethanamine
CID 107985181
1-(2-bromo-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 107985156
(1R)-1-(2-bromo-3-methylphenyl)ethanamine
CID 96955711
1-(2,3-dichlorophenyl)but-3-yn-1-amine
CID 87596872
1-(2-bromo-3-methylphenyl)-2-(furan-2-yl)ethanamine
CID 107985336
1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethanamine
CID 107984904
1-(2-bromo-3-methylphenyl)-N-methylprop-2-yn-1-amine
CID 107985101
1-(2-bromo-3-methylphenyl)-2-methylbutan-1-amine
CID 107985251

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine (CID 107984695) is 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine is C#CCC(N)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine?
The InChIKey is XJFWOLZHBCEDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-3-5-10(13)9-7-4-6-8(2)11(9)12/h1,4,6-7,10H,5,13H2,2H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine?
1-(2-bromo-3-methylphenyl)but-3-yn-1-amine has a molecular weight of 238.13 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)but-3-yn-1-amine is sourced from PubChem (CID 107984695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).