3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride

C11H14BrCl2N3 — CID 154829073

IUPAC3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride
SMILESCl.Cl.Cn1cncc1CNc1cccc(Br)c1
InChIInChI=1S/C11H12BrN3.2ClH/c1-15-8-13-6-11(15)7-14-10-4-2-3-9(12)5-10;;/h2-6,8,14H,7H2,1H3;2*1H
InChIKeyXUTWZMGQENOHMP-UHFFFAOYSA-N
MW339.06 g/mol
LogP3.64
Rot. Bonds3

About 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride

3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride (PubChem CID 154829073) has the molecular formula C11H14BrCl2N3 and a molecular weight of 339.06 g/mol. Its IUPAC name is 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride.

Molecular Properties

Compound Name3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride
PubChem CID154829073
Molecular FormulaC11H14BrCl2N3
Molecular Weight339.06 g/mol
Exact Mass336.97
IUPAC Name3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride
SMILESCl.Cl.Cn1cncc1CNc1cccc(Br)c1
InChIInChI=1S/C11H12BrN3.2ClH/c1-15-8-13-6-11(15)7-14-10-4-2-3-9(12)5-10;;/h2-6,8,14H,7H2,1H3;2*1H
InChIKeyXUTWZMGQENOHMP-UHFFFAOYSA-N
XLogP3.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.06
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride?
The IUPAC name of 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride (CID 154829073) is 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride.
What is the SMILES notation for 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride?
The canonical SMILES for 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride is Cl.Cl.Cn1cncc1CNc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride?
The InChIKey is XUTWZMGQENOHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3.2ClH/c1-15-8-13-6-11(15)7-14-10-4-2-3-9(12)5-10;;/h2-6,8,14H,7H2,1H3;2*1H.
What are the key properties of 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride?
3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride has a molecular weight of 339.06 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride is sourced from PubChem (CID 154829073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).