1-(2,4-dibromophenyl)pent-4-yn-1-amine

C11H11Br2N — CID 107945868

IUPAC1-(2,4-dibromophenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1ccc(Br)cc1Br
InChIInChI=1S/C11H11Br2N/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h1,5-7,11H,3-4,14H2
InChIKeyQOLMEEMZVWXLTQ-UHFFFAOYSA-N
MW317.02 g/mol
LogP3.62
Rot. Bonds3

About 1-(2,4-dibromophenyl)pent-4-yn-1-amine

1-(2,4-dibromophenyl)pent-4-yn-1-amine (PubChem CID 107945868) has the molecular formula C11H11Br2N and a molecular weight of 317.02 g/mol. Its IUPAC name is 1-(2,4-dibromophenyl)pent-4-yn-1-amine.

Molecular Properties

Compound Name1-(2,4-dibromophenyl)pent-4-yn-1-amine
PubChem CID107945868
Molecular FormulaC11H11Br2N
Molecular Weight317.02 g/mol
Exact Mass314.93
IUPAC Name1-(2,4-dibromophenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1ccc(Br)cc1Br
InChIInChI=1S/C11H11Br2N/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h1,5-7,11H,3-4,14H2
InChIKeyQOLMEEMZVWXLTQ-UHFFFAOYSA-N
XLogP3.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.02
LogP ≤ 53.62
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-bromo-2-chlorophenyl)pent-4-yn-1-amine
CID 115859145
1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
CID 115859575
1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine
CID 63642768
1-(2,4-dibromophenyl)pent-4-ynylhydrazine
CID 107948243
1-(2,4-dibromophenyl)oct-7-en-1-amine
CID 107947175
1-(2,5-dibromophenyl)-N-methylpent-4-yn-1-amine
CID 115859658
1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine
CID 115859648
1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799337
(3R)-3-amino-3-(2,5-dibromophenyl)propan-1-ol
CID 131090689
1-(2,5-difluorophenyl)pent-4-yn-1-amine
CID 63672748
1-(2,4-dibromophenyl)-2-propan-2-yloxyethanamine
CID 107946374
1-(2,5-dibromophenyl)hex-5-ynylhydrazine
CID 105333449

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromophenyl)pent-4-yn-1-amine?
The IUPAC name of 1-(2,4-dibromophenyl)pent-4-yn-1-amine (CID 107945868) is 1-(2,4-dibromophenyl)pent-4-yn-1-amine.
What is the SMILES notation for 1-(2,4-dibromophenyl)pent-4-yn-1-amine?
The canonical SMILES for 1-(2,4-dibromophenyl)pent-4-yn-1-amine is C#CCCC(N)c1ccc(Br)cc1Br.
What is the InChIKey of 1-(2,4-dibromophenyl)pent-4-yn-1-amine?
The InChIKey is QOLMEEMZVWXLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h1,5-7,11H,3-4,14H2.
What are the key properties of 1-(2,4-dibromophenyl)pent-4-yn-1-amine?
1-(2,4-dibromophenyl)pent-4-yn-1-amine has a molecular weight of 317.02 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromophenyl)pent-4-yn-1-amine is sourced from PubChem (CID 107945868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).