2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine

C9H14BrN3 — CID 80679726

IUPAC2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine
SMILESCCN(CCBr)Cc1ncccn1
InChIInChI=1S/C9H14BrN3/c1-2-13(7-4-10)8-9-11-5-3-6-12-9/h3,5-6H,2,4,7-8H2,1H3
InChIKeyKMIHMYQSANZMLC-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.69
Rot. Bonds5

About 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine

2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine (PubChem CID 80679726) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine
PubChem CID80679726
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC Name2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine
SMILESCCN(CCBr)Cc1ncccn1
InChIInChI=1S/C9H14BrN3/c1-2-13(7-4-10)8-9-11-5-3-6-12-9/h3,5-6H,2,4,7-8H2,1H3
InChIKeyKMIHMYQSANZMLC-UHFFFAOYSA-N
XLogP1.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine?
The IUPAC name of 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine (CID 80679726) is 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine is CCN(CCBr)Cc1ncccn1.
What is the InChIKey of 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine?
The InChIKey is KMIHMYQSANZMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c1-2-13(7-4-10)8-9-11-5-3-6-12-9/h3,5-6H,2,4,7-8H2,1H3.
What are the key properties of 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine?
2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine has a molecular weight of 244.14 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-ethyl-N-(pyrimidin-2-ylmethyl)ethanamine is sourced from PubChem (CID 80679726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).