1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol

C13H19BrClNO2 — CID 2977939

IUPAC1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol
SMILESCc1cc(Cl)cc(Br)c1OCCCNCC(C)O
InChIInChI=1S/C13H19BrClNO2/c1-9-6-11(15)7-12(14)13(9)18-5-3-4-16-8-10(2)17/h6-7,10,16-17H,3-5,8H2,1-2H3
InChIKeySDUQVCKXWVACFN-UHFFFAOYSA-N
MW336.66 g/mol
LogP3.15
Rot. Bonds7

About 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol

1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol (PubChem CID 2977939) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol.

Molecular Properties

Compound Name1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol
PubChem CID2977939
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC Name1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol
SMILESCc1cc(Cl)cc(Br)c1OCCCNCC(C)O
InChIInChI=1S/C13H19BrClNO2/c1-9-6-11(15)7-12(14)13(9)18-5-3-4-16-8-10(2)17/h6-7,10,16-17H,3-5,8H2,1-2H3
InChIKeySDUQVCKXWVACFN-UHFFFAOYSA-N
XLogP3.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol 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 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol?
The IUPAC name of 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol (CID 2977939) is 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol.
What is the SMILES notation for 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol?
The canonical SMILES for 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol is Cc1cc(Cl)cc(Br)c1OCCCNCC(C)O.
What is the InChIKey of 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol?
The InChIKey is SDUQVCKXWVACFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2/c1-9-6-11(15)7-12(14)13(9)18-5-3-4-16-8-10(2)17/h6-7,10,16-17H,3-5,8H2,1-2H3.
What are the key properties of 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol?
1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol has a molecular weight of 336.66 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-chloro-6-methylphenoxy)propylamino]propan-2-ol is sourced from PubChem (CID 2977939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).