N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine

C11H11Br2NO — CID 62597194

IUPACN-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCOc1ccc(Br)cc1Br
InChIInChI=1S/C11H11Br2NO/c1-2-5-14-6-7-15-11-4-3-9(12)8-10(11)13/h1,3-4,8,14H,5-7H2
InChIKeyNASBKSUCYQWQNR-UHFFFAOYSA-N
MW333.02 g/mol
LogP2.81
Rot. Bonds5

About N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine

N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine (PubChem CID 62597194) has the molecular formula C11H11Br2NO and a molecular weight of 333.02 g/mol. Its IUPAC name is N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine
PubChem CID62597194
Molecular FormulaC11H11Br2NO
Molecular Weight333.02 g/mol
Exact Mass330.92
IUPAC NameN-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine
SMILESC#CCNCCOc1ccc(Br)cc1Br
InChIInChI=1S/C11H11Br2NO/c1-2-5-14-6-7-15-11-4-3-9(12)8-10(11)13/h1,3-4,8,14H,5-7H2
InChIKeyNASBKSUCYQWQNR-UHFFFAOYSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.02
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine 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

N-[2-(4-bromo-2-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 62598204
N-[2-(2,4-dibromophenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 62597022
N-[2-(2,4-dichlorophenoxy)ethyl]prop-2-yn-1-amine
CID 60695100
N-[2-(2,4-dibromophenoxy)ethyl]propan-2-amine
CID 62597711
N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-yn-1-amine
CID 62597207
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
N-[2-(2,4-dibromophenoxy)ethyl]-1-methoxypropan-2-amine
CID 55093203
N-[2-(2-chloro-4-phenylphenoxy)ethyl]prop-2-yn-1-amine
CID 62571020
N-[2-(2-methylphenoxy)ethyl]prop-2-yn-1-amine
CID 60695074
1,4-dibromo-2-[2-(2,4-dibromophenoxy)ethoxy]benzene
CID 59907339
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine?
The IUPAC name of N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine (CID 62597194) is N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine?
The canonical SMILES for N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine is C#CCNCCOc1ccc(Br)cc1Br.
What is the InChIKey of N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine?
The InChIKey is NASBKSUCYQWQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO/c1-2-5-14-6-7-15-11-4-3-9(12)8-10(11)13/h1,3-4,8,14H,5-7H2.
What are the key properties of N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine?
N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine has a molecular weight of 333.02 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dibromophenoxy)ethyl]prop-2-yn-1-amine is sourced from PubChem (CID 62597194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).