5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine

C14H23BrN2O — CID 107204889

IUPAC5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine
SMILESCOc1cc(C)nc(CN(C)CCCCCBr)c1
InChIInChI=1S/C14H23BrN2O/c1-12-9-14(18-3)10-13(16-12)11-17(2)8-6-4-5-7-15/h9-10H,4-8,11H2,1-3H3
InChIKeyBBEJEICGFCPNIC-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.40
Rot. Bonds8

About 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine

5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine (PubChem CID 107204889) has the molecular formula C14H23BrN2O and a molecular weight of 315.25 g/mol. Its IUPAC name is 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine.

Molecular Properties

Compound Name5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine
PubChem CID107204889
Molecular FormulaC14H23BrN2O
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC Name5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine
SMILESCOc1cc(C)nc(CN(C)CCCCCBr)c1
InChIInChI=1S/C14H23BrN2O/c1-12-9-14(18-3)10-13(16-12)11-17(2)8-6-4-5-7-15/h9-10H,4-8,11H2,1-3H3
InChIKeyBBEJEICGFCPNIC-UHFFFAOYSA-N
XLogP3.40
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine?
The IUPAC name of 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine (CID 107204889) is 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine.
What is the SMILES notation for 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine?
The canonical SMILES for 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine is COc1cc(C)nc(CN(C)CCCCCBr)c1.
What is the InChIKey of 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine?
The InChIKey is BBEJEICGFCPNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O/c1-12-9-14(18-3)10-13(16-12)11-17(2)8-6-4-5-7-15/h9-10H,4-8,11H2,1-3H3.
What are the key properties of 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine?
5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine has a molecular weight of 315.25 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-N-methylpentan-1-amine is sourced from PubChem (CID 107204889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).