N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine

C16H20BrN3O — CID 106875227

IUPACN'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine
SMILESCOc1ccc(N(CCCN)c2nccc(C)c2Br)cc1
InChIInChI=1S/C16H20BrN3O/c1-12-8-10-19-16(15(12)17)20(11-3-9-18)13-4-6-14(21-2)7-5-13/h4-8,10H,3,9,11,18H2,1-2H3
InChIKeyCFHUSAINRVMEHL-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.65
Rot. Bonds6

About N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine

N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine (PubChem CID 106875227) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine
PubChem CID106875227
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC NameN'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine
SMILESCOc1ccc(N(CCCN)c2nccc(C)c2Br)cc1
InChIInChI=1S/C16H20BrN3O/c1-12-8-10-19-16(15(12)17)20(11-3-9-18)13-4-6-14(21-2)7-5-13/h4-8,10H,3,9,11,18H2,1-2H3
InChIKeyCFHUSAINRVMEHL-UHFFFAOYSA-N
XLogP3.65
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine?
The IUPAC name of N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine (CID 106875227) is N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine is COc1ccc(N(CCCN)c2nccc(C)c2Br)cc1.
What is the InChIKey of N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine?
The InChIKey is CFHUSAINRVMEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-12-8-10-19-16(15(12)17)20(11-3-9-18)13-4-6-14(21-2)7-5-13/h4-8,10H,3,9,11,18H2,1-2H3.
What are the key properties of N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine?
N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine has a molecular weight of 350.26 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-methyl-2-pyridinyl)-N'-(4-methoxyphenyl)propane-1,3-diamine is sourced from PubChem (CID 106875227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).