2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine

C12H16BrCl2NO — CID 107661046

IUPAC2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine
SMILESCCCC(CNC)Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C12H16BrCl2NO/c1-3-4-8(7-16-2)17-12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyIEQNELLXLFFXAR-UHFFFAOYSA-N
MW341.08 g/mol
LogP4.52
Rot. Bonds6

About 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine

2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine (PubChem CID 107661046) has the molecular formula C12H16BrCl2NO and a molecular weight of 341.08 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine.

Molecular Properties

Compound Name2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine
PubChem CID107661046
Molecular FormulaC12H16BrCl2NO
Molecular Weight341.08 g/mol
Exact Mass338.98
IUPAC Name2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine
SMILESCCCC(CNC)Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C12H16BrCl2NO/c1-3-4-8(7-16-2)17-12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,3-4,7H2,1-2H3
InChIKeyIEQNELLXLFFXAR-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cambridge id 7013465
CID 2299605
Cambridge id 7002827
CID 2296672
N-allyl-N-[4-(4-bromo-2-chlorophenoxy)butyl]amine
CID 2297533
2-(4-bromo-2-chlorophenoxy)-N,N-dimethylethanamine
CID 888117
Cambridge id 7011365
CID 2299265
Cambridge id 7013632
CID 2299634
3-(4-Bromo-2-chloro-phenoxy)propyl-(2-methoxyethyl)amine;oxalic acid
CID 2297570
4-(4-bromo-2-chlorophenoxy)-N-propan-2-ylbutan-1-amine
CID 2297968
4-(4-bromo-2-chlorophenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2298264
[2-(4-Bromo-2-chlorophenoxy)ethyl](2-methoxyethyl)amine oxalate
CID 2300244
2-(2-bromo-3,6-dichlorophenoxy)-N-methylacetamide
CID 121536862
2-(4-bromo-2-chlorophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62598900

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine?
The IUPAC name of 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine (CID 107661046) is 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine.
What is the SMILES notation for 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine?
The canonical SMILES for 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine is CCCC(CNC)Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine?
The InChIKey is IEQNELLXLFFXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrCl2NO/c1-3-4-8(7-16-2)17-12-6-10(14)9(13)5-11(12)15/h5-6,8,16H,3-4,7H2,1-2H3.
What are the key properties of 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine?
2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine has a molecular weight of 341.08 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dichlorophenoxy)-N-methylpentan-1-amine is sourced from PubChem (CID 107661046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).