1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine

C11H11BrClN — CID 115859145

IUPAC1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1cc(Br)ccc1Cl
InChIInChI=1S/C11H11BrClN/c1-2-3-4-11(14)9-7-8(12)5-6-10(9)13/h1,5-7,11H,3-4,14H2
InChIKeyCTJUUMNPBCXGEH-UHFFFAOYSA-N
MW272.57 g/mol
LogP3.52
Rot. Bonds3

About 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine

1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine (PubChem CID 115859145) has the molecular formula C11H11BrClN and a molecular weight of 272.57 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine
PubChem CID115859145
Molecular FormulaC11H11BrClN
Molecular Weight272.57 g/mol
Exact Mass270.98
IUPAC Name1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1cc(Br)ccc1Cl
InChIInChI=1S/C11H11BrClN/c1-2-3-4-11(14)9-7-8(12)5-6-10(9)13/h1,5-7,11H,3-4,14H2
InChIKeyCTJUUMNPBCXGEH-UHFFFAOYSA-N
XLogP3.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 53.52
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-(2,4-dibromophenyl)pent-4-yn-1-amine
CID 107945868
3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 84711249
(3R)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol
CID 130740189
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)propan-1-ol;hydrochloride
CID 171223578
1-[4-bromo-2-(trifluoromethyl)phenyl]pent-4-yn-1-amine
CID 63642768
1-(5-bromo-2-chlorophenyl)-4,4-dimethylpentan-1-amine
CID 115849776
1-(5-bromo-2-chlorophenyl)propan-1-amine
CID 83988605
(1R)-1-(5-bromo-2-chlorophenyl)propan-1-amine;hydrochloride
CID 171203975
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820284
1-(5-bromo-2-chlorophenyl)-3-methylbutan-1-amine
CID 83988607
1-(2-bromo-4-methylphenyl)pent-4-yn-1-amine
CID 115859575
1-(2,4-dibromophenyl)pent-4-ynylhydrazine
CID 107948243

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine (CID 115859145) is 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine is C#CCCC(N)c1cc(Br)ccc1Cl.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine?
The InChIKey is CTJUUMNPBCXGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN/c1-2-3-4-11(14)9-7-8(12)5-6-10(9)13/h1,5-7,11H,3-4,14H2.
What are the key properties of 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine?
1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine has a molecular weight of 272.57 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)pent-4-yn-1-amine is sourced from PubChem (CID 115859145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).