1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine

C16H16BrCl2NO — CID 107661694

IUPAC1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-9-5-11(6-10(2)20)3-4-15(9)21-16-8-13(18)12(17)7-14(16)19/h3-5,7-8,10H,6,20H2,1-2H3
InChIKeyJRWAMPBFDMVEKZ-UHFFFAOYSA-N
MW389.12 g/mol
LogP5.75
Rot. Bonds4

About 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine

1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine (PubChem CID 107661694) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine
PubChem CID107661694
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC Name1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-9-5-11(6-10(2)20)3-4-15(9)21-16-8-13(18)12(17)7-14(16)19/h3-5,7-8,10H,6,20H2,1-2H3
InChIKeyJRWAMPBFDMVEKZ-UHFFFAOYSA-N
XLogP5.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.12
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-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

1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine
CID 63816275
[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]methanol
CID 107659090
1-[4-(4-chloro-3-methylphenoxy)-3-methylphenyl]propan-2-amine
CID 63816442
1-[4-(4-chloro-3,5-dimethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63803663
(2S)-1-(4-bromo-3-chlorophenyl)propan-2-amine
CID 130730966
1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
CID 107101984
1-[4-(4-ethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63817540
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]propan-2-amine
CID 81166108
1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine
CID 81326022
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
1-(3-bromo-4-methylphenyl)propan-2-amine
CID 83710327
1-[3-(4-bromo-2,5-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 107659517

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine?
The IUPAC name of 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine (CID 107661694) is 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine is Cc1cc(CC(C)N)ccc1Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine?
The InChIKey is JRWAMPBFDMVEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-9-5-11(6-10(2)20)3-4-15(9)21-16-8-13(18)12(17)7-14(16)19/h3-5,7-8,10H,6,20H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine?
1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine has a molecular weight of 389.12 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine is sourced from PubChem (CID 107661694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).