2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine

C13H11BrCl2N2O — CID 107660633

IUPAC2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine
SMILESCNc1ccnc(COc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C13H11BrCl2N2O/c1-17-8-2-3-18-9(4-8)7-19-13-6-11(15)10(14)5-12(13)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyBQDKVRBFWMSYOD-UHFFFAOYSA-N
MW362.05 g/mol
LogP4.77
Rot. Bonds4

About 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine

2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine (PubChem CID 107660633) has the molecular formula C13H11BrCl2N2O and a molecular weight of 362.05 g/mol. Its IUPAC name is 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine.

Molecular Properties

Compound Name2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine
PubChem CID107660633
Molecular FormulaC13H11BrCl2N2O
Molecular Weight362.05 g/mol
Exact Mass359.94
IUPAC Name2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine
SMILESCNc1ccnc(COc2cc(Cl)c(Br)cc2Cl)c1
InChIInChI=1S/C13H11BrCl2N2O/c1-17-8-2-3-18-9(4-8)7-19-13-6-11(15)10(14)5-12(13)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyBQDKVRBFWMSYOD-UHFFFAOYSA-N
XLogP4.77
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.05
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dichlorophenoxy)methyl]-N-methylpyridin-4-amine
CID 79250827
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine
CID 107660638
[2-[(2-chloro-5-methylphenoxy)methyl]-4-pyridinyl]hydrazine
CID 79259210
[2-[(2-bromo-4-chloro-5-fluorophenoxy)methyl]-4-pyridinyl]hydrazine
CID 114042777
1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107661048
2-[(4-tert-butyl-2-methylphenoxy)methyl]-N-methylpyridin-4-amine
CID 79244187
2-[(4-iodophenoxy)methyl]-N-methylpyridin-4-amine
CID 79251513
N-methyl-2-(propoxymethyl)pyridin-4-amine
CID 79250658
2-[(4-bromo-2-chlorophenoxy)methyl]-4-chloropyridine
CID 79255856
N-methyl-2-[(4-methylsulfanylphenoxy)methyl]pyridin-4-amine
CID 79260240
2-[(3,5-dimethylcyclohexyl)oxymethyl]-N-methylpyridin-4-amine
CID 79259512
6-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbohydrazide
CID 107661620

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine?
The IUPAC name of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine (CID 107660633) is 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine.
What is the SMILES notation for 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine?
The canonical SMILES for 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine is CNc1ccnc(COc2cc(Cl)c(Br)cc2Cl)c1.
What is the InChIKey of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine?
The InChIKey is BQDKVRBFWMSYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O/c1-17-8-2-3-18-9(4-8)7-19-13-6-11(15)10(14)5-12(13)16/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine?
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine has a molecular weight of 362.05 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine is sourced from PubChem (CID 107660633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).