3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride

C9H11BrClN3 — CID 2954440

IUPAC3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride
SMILESCl.Nc1cc(Br)cc(C2=NCCN2)c1
InChIInChI=1S/C9H10BrN3.ClH/c10-7-3-6(4-8(11)5-7)9-12-1-2-13-9;/h3-5H,1-2,11H2,(H,12,13);1H
InChIKeyKPOPQZHBHDNHHS-UHFFFAOYSA-N
MW276.56 g/mol
LogP1.80
Rot. Bonds1

About 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride

3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride (PubChem CID 2954440) has the molecular formula C9H11BrClN3 and a molecular weight of 276.56 g/mol. Its IUPAC name is 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride
PubChem CID2954440
Molecular FormulaC9H11BrClN3
Molecular Weight276.56 g/mol
Exact Mass274.98
IUPAC Name3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride
SMILESCl.Nc1cc(Br)cc(C2=NCCN2)c1
InChIInChI=1S/C9H10BrN3.ClH/c10-7-3-6(4-8(11)5-7)9-12-1-2-13-9;/h3-5H,1-2,11H2,(H,12,13);1H
InChIKeyKPOPQZHBHDNHHS-UHFFFAOYSA-N
XLogP1.80
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride?
The IUPAC name of 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride (CID 2954440) is 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride.
What is the SMILES notation for 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride?
The canonical SMILES for 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride is Cl.Nc1cc(Br)cc(C2=NCCN2)c1.
What is the InChIKey of 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride?
The InChIKey is KPOPQZHBHDNHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3.ClH/c10-7-3-6(4-8(11)5-7)9-12-1-2-13-9;/h3-5H,1-2,11H2,(H,12,13);1H.
What are the key properties of 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride?
3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride has a molecular weight of 276.56 g/mol, XLogP of 1.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4,5-dihydro-1H-imidazol-2-yl)aniline;hydrochloride is sourced from PubChem (CID 2954440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).