5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine

C16H26BrN3O — CID 63708114

IUPAC5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine
SMILESCCCNCc1cc(Br)cnc1N(C)CC1CCOCC1
InChIInChI=1S/C16H26BrN3O/c1-3-6-18-10-14-9-15(17)11-19-16(14)20(2)12-13-4-7-21-8-5-13/h9,11,13,18H,3-8,10,12H2,1-2H3
InChIKeyAPWIYIRMTVAVJR-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.21
Rot. Bonds7

About 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine

5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine (PubChem CID 63708114) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine
PubChem CID63708114
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine
SMILESCCCNCc1cc(Br)cnc1N(C)CC1CCOCC1
InChIInChI=1S/C16H26BrN3O/c1-3-6-18-10-14-9-15(17)11-19-16(14)20(2)12-13-4-7-21-8-5-13/h9,11,13,18H,3-8,10,12H2,1-2H3
InChIKeyAPWIYIRMTVAVJR-UHFFFAOYSA-N
XLogP3.21
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine (CID 63708114) is 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine is CCCNCc1cc(Br)cnc1N(C)CC1CCOCC1.
What is the InChIKey of 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine?
The InChIKey is APWIYIRMTVAVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-3-6-18-10-14-9-15(17)11-19-16(14)20(2)12-13-4-7-21-8-5-13/h9,11,13,18H,3-8,10,12H2,1-2H3.
What are the key properties of 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine?
5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine has a molecular weight of 356.31 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-(oxan-4-ylmethyl)-3-(propylaminomethyl)pyridin-2-amine is sourced from PubChem (CID 63708114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).