3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline

C14H15BrN2O — CID 102881005

IUPAC3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
SMILESCOc1cc(Br)cc(NCc2cncc(C)c2)c1
InChIInChI=1S/C14H15BrN2O/c1-10-3-11(8-16-7-10)9-17-13-4-12(15)5-14(6-13)18-2/h3-8,17H,9H2,1-2H3
InChIKeyICNYSVIBAAQURP-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.77
Rot. Bonds4

About 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline

3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline (PubChem CID 102881005) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
PubChem CID102881005
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline
SMILESCOc1cc(Br)cc(NCc2cncc(C)c2)c1
InChIInChI=1S/C14H15BrN2O/c1-10-3-11(8-16-7-10)9-17-13-4-12(15)5-14(6-13)18-2/h3-8,17H,9H2,1-2H3
InChIKeyICNYSVIBAAQURP-UHFFFAOYSA-N
XLogP3.77
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline?
The IUPAC name of 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline (CID 102881005) is 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline is COc1cc(Br)cc(NCc2cncc(C)c2)c1.
What is the InChIKey of 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline?
The InChIKey is ICNYSVIBAAQURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-10-3-11(8-16-7-10)9-17-13-4-12(15)5-14(6-13)18-2/h3-8,17H,9H2,1-2H3.
What are the key properties of 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline?
3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline has a molecular weight of 307.19 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-[(5-methyl-3-pyridinyl)methyl]aniline is sourced from PubChem (CID 102881005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).