3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine

C14H18BrN3 — CID 116876977

IUPAC3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1ncc(-c2cc(Br)ccc2C)[nH]1
InChIInChI=1S/C14H18BrN3/c1-10-5-6-11(15)8-12(10)13-9-17-14(18-13)4-3-7-16-2/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyFTDYHVMIEGFPDK-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.30
Rot. Bonds5

About 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine

3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine (PubChem CID 116876977) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine
PubChem CID116876977
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine
SMILESCNCCCc1ncc(-c2cc(Br)ccc2C)[nH]1
InChIInChI=1S/C14H18BrN3/c1-10-5-6-11(15)8-12(10)13-9-17-14(18-13)4-3-7-16-2/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyFTDYHVMIEGFPDK-UHFFFAOYSA-N
XLogP3.30
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine (CID 116876977) is 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine is CNCCCc1ncc(-c2cc(Br)ccc2C)[nH]1.
What is the InChIKey of 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is FTDYHVMIEGFPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10-5-6-11(15)8-12(10)13-9-17-14(18-13)4-3-7-16-2/h5-6,8-9,16H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine?
3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 116876977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).