1-(3-bromophenyl)-N-propylbut-3-yn-1-amine

C13H16BrN — CID 62235331

IUPAC1-(3-bromophenyl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN/c1-3-6-13(15-9-4-2)11-7-5-8-12(14)10-11/h1,5,7-8,10,13,15H,4,6,9H2,2H3
InChIKeyQNWUOLJSBGTKGJ-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.51
Rot. Bonds5

About 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine

1-(3-bromophenyl)-N-propylbut-3-yn-1-amine (PubChem CID 62235331) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-propylbut-3-yn-1-amine
PubChem CID62235331
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name1-(3-bromophenyl)-N-propylbut-3-yn-1-amine
SMILESC#CCC(NCCC)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN/c1-3-6-13(15-9-4-2)11-7-5-8-12(14)10-11/h1,5,7-8,10,13,15H,4,6,9H2,2H3
InChIKeyQNWUOLJSBGTKGJ-UHFFFAOYSA-N
XLogP3.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.51
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-(3-bromophenyl)-N-propylhex-4-yn-1-amine
CID 113455212
1-(3-bromophenyl)-N-propyldecan-1-amine
CID 63413098
N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine
CID 115725334
1-(5-bromothiophen-3-yl)-N-propylbut-3-yn-1-amine
CID 105077694
1-bromo-3-hept-1-yn-4-ylbenzene
CID 83924032
N-[1-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
N-[1-(3-bromophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 60818147
1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 107973342
N-[1-(3-bromophenyl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103048462
1-(3-bromophenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 63774616
N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine
CID 114415261
1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79190724

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine (CID 62235331) is 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine is C#CCC(NCCC)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine?
The InChIKey is QNWUOLJSBGTKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-3-6-13(15-9-4-2)11-7-5-8-12(14)10-11/h1,5,7-8,10,13,15H,4,6,9H2,2H3.
What are the key properties of 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine?
1-(3-bromophenyl)-N-propylbut-3-yn-1-amine has a molecular weight of 266.18 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-propylbut-3-yn-1-amine is sourced from PubChem (CID 62235331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).