1-(2-bromophenyl)pent-4-yn-2-amine

C11H12BrN — CID 62828473

IUPAC1-(2-bromophenyl)pent-4-yn-2-amine
SMILESC#CCC(N)Cc1ccccc1Br
InChIInChI=1S/C11H12BrN/c1-2-5-10(13)8-9-6-3-4-7-11(9)12/h1,3-4,6-7,10H,5,8,13H2
InChIKeyDITMUHBOJKRMPU-UHFFFAOYSA-N
MW238.13 g/mol
LogP2.34
Rot. Bonds3

About 1-(2-bromophenyl)pent-4-yn-2-amine

1-(2-bromophenyl)pent-4-yn-2-amine (PubChem CID 62828473) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 1-(2-bromophenyl)pent-4-yn-2-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)pent-4-yn-2-amine
PubChem CID62828473
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name1-(2-bromophenyl)pent-4-yn-2-amine
SMILESC#CCC(N)Cc1ccccc1Br
InChIInChI=1S/C11H12BrN/c1-2-5-10(13)8-9-6-3-4-7-11(9)12/h1,3-4,6-7,10H,5,8,13H2
InChIKeyDITMUHBOJKRMPU-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 52.34
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

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(2R)-3-(2-bromophenyl)-1,1,1-trifluoropropan-2-amine
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1-(2-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66098425
2-amino-3-(2-bromophenyl)propanamide
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(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
1-(2-bromophenyl)-3-(2-chloro-5-fluorophenyl)propan-2-amine
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1-(2-bromophenyl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
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1-(2-bromophenyl)-4-propan-2-ylsulfonylbutan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)pent-4-yn-2-amine?
The IUPAC name of 1-(2-bromophenyl)pent-4-yn-2-amine (CID 62828473) is 1-(2-bromophenyl)pent-4-yn-2-amine.
What is the SMILES notation for 1-(2-bromophenyl)pent-4-yn-2-amine?
The canonical SMILES for 1-(2-bromophenyl)pent-4-yn-2-amine is C#CCC(N)Cc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)pent-4-yn-2-amine?
The InChIKey is DITMUHBOJKRMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-2-5-10(13)8-9-6-3-4-7-11(9)12/h1,3-4,6-7,10H,5,8,13H2.
What are the key properties of 1-(2-bromophenyl)pent-4-yn-2-amine?
1-(2-bromophenyl)pent-4-yn-2-amine has a molecular weight of 238.13 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)pent-4-yn-2-amine is sourced from PubChem (CID 62828473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).