4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

C12H14BrN3 — CID 24948271

IUPAC4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3/c1-2-16(8-11-7-14-9-15-11)12-5-3-10(13)4-6-12/h3-7,9H,2,8H2,1H3,(H,14,15)
InChIKeyKJISDCATWLTHBK-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.20
Rot. Bonds4

About 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 24948271) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID24948271
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrN3/c1-2-16(8-11-7-14-9-15-11)12-5-3-10(13)4-6-12/h3-7,9H,2,8H2,1H3,(H,14,15)
InChIKeyKJISDCATWLTHBK-UHFFFAOYSA-N
XLogP3.20
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (CID 24948271) is 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is CCN(Cc1cnc[nH]1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is KJISDCATWLTHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-2-16(8-11-7-14-9-15-11)12-5-3-10(13)4-6-12/h3-7,9H,2,8H2,1H3,(H,14,15).
What are the key properties of 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 280.17 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 24948271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).