3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine

C13H11BrCl2N2O — CID 107660638

IUPAC3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H11BrCl2N2O/c1-17-13-8(3-2-4-18-13)7-19-12-6-10(15)9(14)5-11(12)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyZXFSDAVDXZDUAU-UHFFFAOYSA-N
MW362.05 g/mol
LogP4.77
Rot. Bonds4

About 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine

3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine (PubChem CID 107660638) has the molecular formula C13H11BrCl2N2O and a molecular weight of 362.05 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine
PubChem CID107660638
Molecular FormulaC13H11BrCl2N2O
Molecular Weight362.05 g/mol
Exact Mass359.94
IUPAC Name3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine
SMILESCNc1ncccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C13H11BrCl2N2O/c1-17-13-8(3-2-4-18-13)7-19-12-6-10(15)9(14)5-11(12)16/h2-6H,7H2,1H3,(H,17,18)
InChIKeyZXFSDAVDXZDUAU-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

N-methyl-3-[(2,4,6-tribromophenoxy)methyl]pyridin-2-amine
CID 63485474
3-[(4-bromo-2,5-dichlorophenoxy)methyl]pyridine-2-carbonitrile
CID 107658072
2-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-4-amine
CID 107660633
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 107660992
3-[(2-methoxyphenoxy)methyl]-N-methylpyridin-2-amine
CID 62464422
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
CID 107656068
3-(methoxymethyl)-N-methylpyridin-2-amine
CID 62464572
3-[(2,3-dimethylphenoxy)methyl]-N-methylpyridin-2-amine
CID 62464069
1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107661048
N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 107660753
3-[(2,5-dichlorophenoxy)methyl]-N-propylpyridin-2-amine
CID 63486701
3-[(4-iodophenoxy)methyl]-N-methylpyridin-2-amine
CID 62464965

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine?
The IUPAC name of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine (CID 107660638) is 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine.
What is the SMILES notation for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine?
The canonical SMILES for 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine is CNc1ncccc1COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine?
The InChIKey is ZXFSDAVDXZDUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O/c1-17-13-8(3-2-4-18-13)7-19-12-6-10(15)9(14)5-11(12)16/h2-6H,7H2,1H3,(H,17,18).
What are the key properties of 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine?
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-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 3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 107660638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).