N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine

C13H20BrNO2 — CID 55162498

IUPACN-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCCOc1ccc(Br)cc1C
InChIInChI=1S/C13H20BrNO2/c1-10-8-12(14)4-5-13(10)17-7-6-15-11(2)9-16-3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyGJLGRHAEBVBRII-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.76
Rot. Bonds7

About N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine

N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine (PubChem CID 55162498) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine
PubChem CID55162498
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC NameN-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine
SMILESCOCC(C)NCCOc1ccc(Br)cc1C
InChIInChI=1S/C13H20BrNO2/c1-10-8-12(14)4-5-13(10)17-7-6-15-11(2)9-16-3/h4-5,8,11,15H,6-7,9H2,1-3H3
InChIKeyGJLGRHAEBVBRII-UHFFFAOYSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-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-(2,4-dibromophenoxy)ethyl]-1-methoxypropan-2-amine
CID 55093203
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
1-methoxy-N-[2-(2-methylphenoxy)ethyl]propan-2-amine
CID 60688548
N-[2-(4-bromophenoxy)ethyl]-1-methoxypropan-2-amine
CID 60688516
N-[2-(4-bromo-2-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 63517078
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
4-bromo-2-methyl-1-(4-methylpentoxy)benzene
CID 83156668
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
1-methoxy-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine
CID 62572002
N-[2-(2,4-dibromophenoxy)ethyl]propan-2-amine
CID 62597711
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine?
The IUPAC name of N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine (CID 55162498) is N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine.
What is the SMILES notation for N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine?
The canonical SMILES for N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine is COCC(C)NCCOc1ccc(Br)cc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine?
The InChIKey is GJLGRHAEBVBRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-10-8-12(14)4-5-13(10)17-7-6-15-11(2)9-16-3/h4-5,8,11,15H,6-7,9H2,1-3H3.
What are the key properties of N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine?
N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine has a molecular weight of 302.21 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylphenoxy)ethyl]-1-methoxypropan-2-amine is sourced from PubChem (CID 55162498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).