2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide

C13H15BrN2O2 — CID 62369865

IUPAC2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(Br)cc1C(C)N
InChIInChI=1S/C13H15BrN2O2/c1-3-6-16-13(17)8-18-12-5-4-10(14)7-11(12)9(2)15/h1,4-5,7,9H,6,8,15H2,2H3,(H,16,17)
InChIKeyUUIDZRATZICZHP-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.60
Rot. Bonds5

About 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide

2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide (PubChem CID 62369865) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide
PubChem CID62369865
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1ccc(Br)cc1C(C)N
InChIInChI=1S/C13H15BrN2O2/c1-3-6-16-13(17)8-18-12-5-4-10(14)7-11(12)9(2)15/h1,4-5,7,9H,6,8,15H2,2H3,(H,16,17)
InChIKeyUUIDZRATZICZHP-UHFFFAOYSA-N
XLogP1.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(1-aminoethyl)-4-bromophenoxy]-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

Related Compounds

2-[4-bromo-2-(1-hydroxyethyl)phenoxy]-N-prop-2-ynylacetamide
CID 55068634
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylacetamide
CID 62369378
2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-prop-2-ynylacetamide
CID 102948707
2-(4-bromo-2-fluorophenoxy)-N-prop-2-ynylacetamide
CID 8808257
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-phenylacetamide
CID 62369379
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]-N-(3-methylbutyl)acetamide
CID 102946796
3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide
CID 55191169
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 78937363
2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide
CID 78932736
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
CID 63365818
3-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-propan-2-ylpropanamide
CID 55189402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide (CID 62369865) is 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1ccc(Br)cc1C(C)N.
What is the InChIKey of 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide?
The InChIKey is UUIDZRATZICZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-3-6-16-13(17)8-18-12-5-4-10(14)7-11(12)9(2)15/h1,4-5,7,9H,6,8,15H2,2H3,(H,16,17).
What are the key properties of 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide?
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide has a molecular weight of 311.18 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 62369865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).