2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine

C25H27Br2NO3 — CID 161163081

IUPAC2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine
SMILESC#CCCC(=O)Cc1ccc(CBr)cc1.C#CCN.O=C(O)Cc1ccc(CBr)cc1
InChIInChI=1S/C13H13BrO.C9H9BrO2.C3H5N/c1-2-3-4-13(15)9-11-5-7-12(10-14)8-6-11;10-6-8-3-1-7(2-4-8)5-9(11)12;1-2-3-4/h1,5-8H,3-4,9-10H2;1-4H,5-6H2,(H,11,12);1H,3-4H2
InChIKeyUQEGPXFZLYLXTE-UHFFFAOYSA-N
MW549.30 g/mol
LogP4.89
Rot. Bonds8

About 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine

2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine (PubChem CID 161163081) has the molecular formula C25H27Br2NO3 and a molecular weight of 549.30 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine.

Molecular Properties

Compound Name2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine
PubChem CID161163081
Molecular FormulaC25H27Br2NO3
Molecular Weight549.30 g/mol
Exact Mass547.04
IUPAC Name2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine
SMILESC#CCCC(=O)Cc1ccc(CBr)cc1.C#CCN.O=C(O)Cc1ccc(CBr)cc1
InChIInChI=1S/C13H13BrO.C9H9BrO2.C3H5N/c1-2-3-4-13(15)9-11-5-7-12(10-14)8-6-11;10-6-8-3-1-7(2-4-8)5-9(11)12;1-2-3-4/h1,5-8H,3-4,9-10H2;1-4H,5-6H2,(H,11,12);1H,3-4H2
InChIKeyUQEGPXFZLYLXTE-UHFFFAOYSA-N
XLogP4.89
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.30
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine?
The IUPAC name of 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine (CID 161163081) is 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine.
What is the SMILES notation for 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine?
The canonical SMILES for 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine is C#CCCC(=O)Cc1ccc(CBr)cc1.C#CCN.O=C(O)Cc1ccc(CBr)cc1.
What is the InChIKey of 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine?
The InChIKey is UQEGPXFZLYLXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO.C9H9BrO2.C3H5N/c1-2-3-4-13(15)9-11-5-7-12(10-14)8-6-11;10-6-8-3-1-7(2-4-8)5-9(11)12;1-2-3-4/h1,5-8H,3-4,9-10H2;1-4H,5-6H2,(H,11,12);1H,3-4H2.
What are the key properties of 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine?
2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine has a molecular weight of 549.30 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)phenyl]acetic acid;1-[4-(bromomethyl)phenyl]hex-5-yn-2-one;prop-2-yn-1-amine is sourced from PubChem (CID 161163081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).