N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide

C17H20BrNO — CID 10019775

IUPACN-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)C(C#Cc1ccccc1)CCCBr
InChIInChI=1S/C17H20BrNO/c1-3-14-19(15(2)20)17(10-7-13-18)12-11-16-8-5-4-6-9-16/h3-6,8-9,17H,1,7,10,13-14H2,2H3
InChIKeyHJPPIONLMXIRIK-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.62
Rot. Bonds6

About N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide

N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide (PubChem CID 10019775) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide
PubChem CID10019775
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(C)=O)C(C#Cc1ccccc1)CCCBr
InChIInChI=1S/C17H20BrNO/c1-3-14-19(15(2)20)17(10-7-13-18)12-11-16-8-5-4-6-9-16/h3-6,8-9,17H,1,7,10,13-14H2,2H3
InChIKeyHJPPIONLMXIRIK-UHFFFAOYSA-N
XLogP3.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide?
The IUPAC name of N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide (CID 10019775) is N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide?
The canonical SMILES for N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide is C=CCN(C(C)=O)C(C#Cc1ccccc1)CCCBr.
What is the InChIKey of N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide?
The InChIKey is HJPPIONLMXIRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-14-19(15(2)20)17(10-7-13-18)12-11-16-8-5-4-6-9-16/h3-6,8-9,17H,1,7,10,13-14H2,2H3.
What are the key properties of N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide?
N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide has a molecular weight of 334.26 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1-phenylhex-1-yn-3-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 10019775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).