4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline

C18H23BrN2 — CID 81287065

IUPAC4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline
SMILESCCc1cc(Br)ccc1NC(C)c1c(C)cc(C)nc1C
InChIInChI=1S/C18H23BrN2/c1-6-15-10-16(19)7-8-17(15)21-14(5)18-11(2)9-12(3)20-13(18)4/h7-10,14,21H,6H2,1-5H3
InChIKeyPQQLNNOLJLQKKK-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.50
Rot. Bonds4

About 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline

4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline (PubChem CID 81287065) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline
PubChem CID81287065
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline
SMILESCCc1cc(Br)ccc1NC(C)c1c(C)cc(C)nc1C
InChIInChI=1S/C18H23BrN2/c1-6-15-10-16(19)7-8-17(15)21-14(5)18-11(2)9-12(3)20-13(18)4/h7-10,14,21H,6H2,1-5H3
InChIKeyPQQLNNOLJLQKKK-UHFFFAOYSA-N
XLogP5.50
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline?
The IUPAC name of 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline (CID 81287065) is 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline?
The canonical SMILES for 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline is CCc1cc(Br)ccc1NC(C)c1c(C)cc(C)nc1C.
What is the InChIKey of 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline?
The InChIKey is PQQLNNOLJLQKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2/c1-6-15-10-16(19)7-8-17(15)21-14(5)18-11(2)9-12(3)20-13(18)4/h7-10,14,21H,6H2,1-5H3.
What are the key properties of 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline?
4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline has a molecular weight of 347.30 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-N-[1-(2,4,6-trimethyl-3-pyridinyl)ethyl]aniline is sourced from PubChem (CID 81287065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).