1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine

C12H14BrNO — CID 105077750

IUPAC1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)c1cc(OC)ccc1Br
InChIInChI=1S/C12H14BrNO/c1-4-5-12(14-2)10-8-9(15-3)6-7-11(10)13/h1,6-8,12,14H,5H2,2-3H3
InChIKeyKLVGLDSZRCIDHC-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.74
Rot. Bonds4

About 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine

1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine (PubChem CID 105077750) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine
PubChem CID105077750
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine
SMILESC#CCC(NC)c1cc(OC)ccc1Br
InChIInChI=1S/C12H14BrNO/c1-4-5-12(14-2)10-8-9(15-3)6-7-11(10)13/h1,6-8,12,14H,5H2,2-3H3
InChIKeyKLVGLDSZRCIDHC-UHFFFAOYSA-N
XLogP2.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-methoxyphenyl)but-3-ynylhydrazine
CID 105281554
2-(2-bromo-5-methoxyphenyl)-2-(methylamino)ethanol
CID 103845987
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)-N-methylethanamine
CID 115862414
1-(2-bromo-5-methoxyphenyl)-N-methyldecan-1-amine
CID 105124484
1-(2-bromo-5-methoxyphenyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61065958
1-(2-bromo-5-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984363
1-(2-bromo-5-methoxyphenyl)-2-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 102867365
1-(2-bromo-5-methoxyphenyl)-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
CID 105169297
1-(2-bromo-5-methoxyphenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 105151508
1-(2-bromo-5-methoxyphenyl)-2-(2,4-dichlorophenyl)-N-methylethanamine
CID 105132934
[1-(2-bromo-5-methoxyphenyl)-2-methoxyethyl]hydrazine
CID 105321682
1-(2-bromo-5-methoxyphenyl)-2-(5-fluoro-2-methylphenyl)-N-methylethanamine
CID 105376965

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine (CID 105077750) is 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine is C#CCC(NC)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine?
The InChIKey is KLVGLDSZRCIDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-4-5-12(14-2)10-8-9(15-3)6-7-11(10)13/h1,6-8,12,14H,5H2,2-3H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine?
1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine has a molecular weight of 268.15 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 105077750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).