2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline

C16H20BrN3 — CID 82967969

IUPAC2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
SMILESCc1cccc(CN(C)c2ccc(Br)cc2C(C)N)n1
InChIInChI=1S/C16H20BrN3/c1-11-5-4-6-14(19-11)10-20(3)16-8-7-13(17)9-15(16)12(2)18/h4-9,12H,10,18H2,1-3H3
InChIKeyMMXCHEAPGYIOHZ-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.81
Rot. Bonds4

About 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline

2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline (PubChem CID 82967969) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
PubChem CID82967969
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
SMILESCc1cccc(CN(C)c2ccc(Br)cc2C(C)N)n1
InChIInChI=1S/C16H20BrN3/c1-11-5-4-6-14(19-11)10-20(3)16-8-7-13(17)9-15(16)12(2)18/h4-9,12H,10,18H2,1-3H3
InChIKeyMMXCHEAPGYIOHZ-UHFFFAOYSA-N
XLogP3.81
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline?
The IUPAC name of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline (CID 82967969) is 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline?
The canonical SMILES for 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline is Cc1cccc(CN(C)c2ccc(Br)cc2C(C)N)n1.
What is the InChIKey of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline?
The InChIKey is MMXCHEAPGYIOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-11-5-4-6-14(19-11)10-20(3)16-8-7-13(17)9-15(16)12(2)18/h4-9,12H,10,18H2,1-3H3.
What are the key properties of 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline?
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline has a molecular weight of 334.26 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-bromo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 82967969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).