3-bromo-N-(1H-imidazol-5-ylmethyl)aniline

C10H10BrN3 — CID 24948649

IUPAC3-bromo-N-(1H-imidazol-5-ylmethyl)aniline
SMILESBrc1cccc(NCc2cnc[nH]2)c1
InChIInChI=1S/C10H10BrN3/c11-8-2-1-3-9(4-8)13-6-10-5-12-7-14-10/h1-5,7,13H,6H2,(H,12,14)
InChIKeyRLEBWGBXQLXJOT-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.78
Rot. Bonds3

About 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline

3-bromo-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 24948649) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID24948649
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC Name3-bromo-N-(1H-imidazol-5-ylmethyl)aniline
SMILESBrc1cccc(NCc2cnc[nH]2)c1
InChIInChI=1S/C10H10BrN3/c11-8-2-1-3-9(4-8)13-6-10-5-12-7-14-10/h1-5,7,13H,6H2,(H,12,14)
InChIKeyRLEBWGBXQLXJOT-UHFFFAOYSA-N
XLogP2.78
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline (CID 24948649) is 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline is Brc1cccc(NCc2cnc[nH]2)c1.
What is the InChIKey of 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is RLEBWGBXQLXJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c11-8-2-1-3-9(4-8)13-6-10-5-12-7-14-10/h1-5,7,13H,6H2,(H,12,14).
What are the key properties of 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline?
3-bromo-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 252.12 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 24948649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).