3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine

C11H16BrN — CID 84737080

IUPAC3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine
SMILESCNCCCc1c(C)cccc1Br
InChIInChI=1S/C11H16BrN/c1-9-5-3-7-11(12)10(9)6-4-8-13-2/h3,5,7,13H,4,6,8H2,1-2H3
InChIKeyKDGWHXYRTBXGLE-UHFFFAOYSA-N
MW242.16 g/mol
LogP2.91
Rot. Bonds4

About 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine

3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine (PubChem CID 84737080) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine
PubChem CID84737080
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Name3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine
SMILESCNCCCc1c(C)cccc1Br
InChIInChI=1S/C11H16BrN/c1-9-5-3-7-11(12)10(9)6-4-8-13-2/h3,5,7,13H,4,6,8H2,1-2H3
InChIKeyKDGWHXYRTBXGLE-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 10331841
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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine (CID 84737080) is 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine is CNCCCc1c(C)cccc1Br.
What is the InChIKey of 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine?
The InChIKey is KDGWHXYRTBXGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN/c1-9-5-3-7-11(12)10(9)6-4-8-13-2/h3,5,7,13H,4,6,8H2,1-2H3.
What are the key properties of 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine?
3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine has a molecular weight of 242.16 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 84737080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).