N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide

C12H12BrNO — CID 155552504

IUPACN-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide
SMILESC#CCN(Cc1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C12H12BrNO/c1-3-8-14(10(2)15)9-11-4-6-12(13)7-5-11/h1,4-7H,8-9H2,2H3
InChIKeyMSTQIMXHUGEUJI-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.43
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide

N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide (PubChem CID 155552504) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide
PubChem CID155552504
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC NameN-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide
SMILESC#CCN(Cc1ccc(Br)cc1)C(C)=O
InChIInChI=1S/C12H12BrNO/c1-3-8-14(10(2)15)9-11-4-6-12(13)7-5-11/h1,4-7H,8-9H2,2H3
InChIKeyMSTQIMXHUGEUJI-UHFFFAOYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide (CID 155552504) is N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide is C#CCN(Cc1ccc(Br)cc1)C(C)=O.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide?
The InChIKey is MSTQIMXHUGEUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-3-8-14(10(2)15)9-11-4-6-12(13)7-5-11/h1,4-7H,8-9H2,2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide?
N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide has a molecular weight of 266.14 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 155552504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).