1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine

C12H14BrN — CID 114977657

IUPAC1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H14BrN/c1-4-5-12(14-3)10-6-7-11(13)9(2)8-10/h1,6-8,12,14H,5H2,2-3H3
InChIKeyFPBZENMRRXRXSP-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.04
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine

1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine (PubChem CID 114977657) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine
PubChem CID114977657
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)c1ccc(Br)c(C)c1
InChIInChI=1S/C12H14BrN/c1-4-5-12(14-3)10-6-7-11(13)9(2)8-10/h1,6-8,12,14H,5H2,2-3H3
InChIKeyFPBZENMRRXRXSP-UHFFFAOYSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.04
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-(4-bromo-3-methylphenyl)but-3-ynylhydrazine
CID 105281427
1-(4-bromo-3-methylphenyl)-N-methylhexan-1-amine
CID 115837445
1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977017
1-(4-bromo-3-methylphenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055012
1-(4-bromo-3-methylphenyl)-N-methyl-3-phenylpropan-1-amine
CID 115794186
1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine
CID 103214490
1-(4-bromo-3-methylphenyl)-N-methylhex-5-en-1-amine
CID 104986986
2-(2-bromo-4-fluorophenyl)-1-(4-bromo-3-methylphenyl)-N-methylethanamine
CID 115843230
1-(4-bromo-3-methylphenyl)-2-(furan-3-yl)-N-methylethanamine
CID 105030035
1-(4-bromo-3-methylphenyl)-2-(2,5-difluorophenyl)-N-methylethanamine
CID 115810141
1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 114977656
1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 114976941

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine (CID 114977657) is 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine is C#CCC(NC)c1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine?
The InChIKey is FPBZENMRRXRXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c1-4-5-12(14-3)10-6-7-11(13)9(2)8-10/h1,6-8,12,14H,5H2,2-3H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine?
1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine has a molecular weight of 252.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 114977657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).