1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine

C16H16BrCl2NO — CID 107661682

IUPAC1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-2-11(20)7-10-5-3-4-6-15(10)21-16-9-13(18)12(17)8-14(16)19/h3-6,8-9,11H,2,7,20H2,1H3
InChIKeyURVPETWTMWMOMU-UHFFFAOYSA-N
MW389.12 g/mol
LogP5.83
Rot. Bonds5

About 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine

1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine (PubChem CID 107661682) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine
PubChem CID107661682
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC Name1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccccc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-2-11(20)7-10-5-3-4-6-15(10)21-16-9-13(18)12(17)8-14(16)19/h3-6,8-9,11H,2,7,20H2,1H3
InChIKeyURVPETWTMWMOMU-UHFFFAOYSA-N
XLogP5.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.12
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-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-[2-(2-bromo-4-methylphenoxy)phenyl]butan-2-amine
CID 63802120
1-[4-chloro-2-(2-ethylphenoxy)phenyl]butan-2-amine
CID 114863092
1-[2-(5-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 114677108
1-[2-(4-bromo-2-fluorophenoxy)phenyl]butan-2-amine
CID 63815769
1-[3-chloro-4-(2-ethylphenoxy)phenyl]butan-2-amine
CID 81160068
1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
CID 81165959
1-(2-phenoxyphenyl)butan-2-amine
CID 63803280
1-[2-(2-fluoro-3-methylphenoxy)phenyl]butan-2-amine
CID 107661732
1-[2-(3,5-dimethylphenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889352
1-[5-chloro-2-(2-methylphenoxy)phenyl]butan-2-amine
CID 114862910
1-[2-(4-methylphenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889351
1-[2-(2-chloro-5-methylphenoxy)phenyl]propan-2-amine
CID 63803481

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine (CID 107661682) is 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine is CCC(N)Cc1ccccc1Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine?
The InChIKey is URVPETWTMWMOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-2-11(20)7-10-5-3-4-6-15(10)21-16-9-13(18)12(17)8-14(16)19/h3-6,8-9,11H,2,7,20H2,1H3.
What are the key properties of 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine?
1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine has a molecular weight of 389.12 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 107661682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).