1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine

C11H12BrN — CID 104995774

IUPAC1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine
SMILESC#CC(NC)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H12BrN/c1-4-11(13-3)9-6-5-8(2)10(12)7-9/h1,5-7,11,13H,2-3H3
InChIKeyNKQAUAHSINFESX-UHFFFAOYSA-N
MW238.13 g/mol
LogP2.65
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine

1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine (PubChem CID 104995774) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine
PubChem CID104995774
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine
SMILESC#CC(NC)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H12BrN/c1-4-11(13-3)9-6-5-8(2)10(12)7-9/h1,5-7,11,13H,2-3H3
InChIKeyNKQAUAHSINFESX-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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-(5-bromothiophen-3-yl)-N-methylprop-2-yn-1-amine
CID 105158411
1-(3-bromo-4-methylphenyl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 81472374
1-(3-bromo-4-methylphenyl)-N-methyl-1-(3-methylphenyl)methanamine
CID 115790289
1-(3-bromo-4-methylphenyl)ethanamine
CID 70795886
1-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-yn-1-amine
CID 104995350
1-(3-bromo-4-methylphenyl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine
CID 115483873
(3-bromo-4-methylphenyl)-(4-bromophenyl)methanamine
CID 81472586
1-(2-bromo-3-methylphenyl)-N-methylprop-2-yn-1-amine
CID 107985101
2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile
CID 105401756
1-(3-bromo-4-methylphenyl)-1-(3,4-diethylphenyl)-N-methylmethanamine
CID 115482181
(1R)-1-(3-bromo-4-methylphenyl)-2,2-dimethylpropan-1-amine
CID 130731554
2-bromo-4-[bromo-(4-bromophenyl)methyl]-1-methylbenzene
CID 81476813

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine (CID 104995774) is 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine is C#CC(NC)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine?
The InChIKey is NKQAUAHSINFESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-4-11(13-3)9-6-5-8(2)10(12)7-9/h1,5-7,11,13H,2-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine?
1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine has a molecular weight of 238.13 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 104995774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).