N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine

C15H15BrCl2N2O — CID 107660753

IUPACN-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccnc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C15H15BrCl2N2O/c1-2-5-19-9-10-4-3-6-20-15(10)21-14-8-12(17)11(16)7-13(14)18/h3-4,6-8,19H,2,5,9H2,1H3
InChIKeyHKDCOBLQOVQRHZ-UHFFFAOYSA-N
MW390.11 g/mol
LogP5.44
Rot. Bonds6

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

N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 107660753) has the molecular formula C15H15BrCl2N2O and a molecular weight of 390.11 g/mol. Its IUPAC name is N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
PubChem CID107660753
Molecular FormulaC15H15BrCl2N2O
Molecular Weight390.11 g/mol
Exact Mass387.97
IUPAC NameN-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccnc1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C15H15BrCl2N2O/c1-2-5-19-9-10-4-3-6-20-15(10)21-14-8-12(17)11(16)7-13(14)18/h3-4,6-8,19H,2,5,9H2,1H3
InChIKeyHKDCOBLQOVQRHZ-UHFFFAOYSA-N
XLogP5.44
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.11
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(2,5-dimethylphenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62296784
N-[[2-(4-bromo-3-fluorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 65201336
N-[(2-phenoxy-3-pyridinyl)methyl]propan-1-amine
CID 62295599
N-methyl-1-[2-(2,4,5-trichlorophenoxy)-3-pyridinyl]methanamine
CID 62297762
N-[(2-pyridin-3-yloxy-3-pyridinyl)methyl]propan-1-amine
CID 62296510
N-[(2-heptoxy-3-pyridinyl)methyl]propan-1-amine
CID 63490010
N-[[2-(2-propoxyethoxy)-3-pyridinyl]methyl]propan-1-amine
CID 63685132
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propan-1-amine
CID 61373669
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 107660992
N-[[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62323963
N-[[5-[(4-bromo-2,5-dichlorophenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 107661111
N-[[2-(2,4-dichlorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62323935

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine (CID 107660753) is N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cccnc1Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is HKDCOBLQOVQRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrCl2N2O/c1-2-5-19-9-10-4-3-6-20-15(10)21-14-8-12(17)11(16)7-13(14)18/h3-4,6-8,19H,2,5,9H2,1H3.
What are the key properties of N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine?
N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 390.11 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 107660753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).