N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine

C13H18BrNO2 — CID 115262413

IUPACN-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
SMILESCc1cc2c(cc1CCN(C)CBr)OCCO2
InChIInChI=1S/C13H18BrNO2/c1-10-7-12-13(17-6-5-16-12)8-11(10)3-4-15(2)9-14/h7-8H,3-6,9H2,1-2H3
InChIKeyUMDGNUNQUIVRTK-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.59
Rot. Bonds4

About N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine

N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (PubChem CID 115262413) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine.

Molecular Properties

Compound NameN-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
PubChem CID115262413
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
SMILESCc1cc2c(cc1CCN(C)CBr)OCCO2
InChIInChI=1S/C13H18BrNO2/c1-10-7-12-13(17-6-5-16-12)8-11(10)3-4-15(2)9-14/h7-8H,3-6,9H2,1-2H3
InChIKeyUMDGNUNQUIVRTK-UHFFFAOYSA-N
XLogP2.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115259606
3-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]propan-1-ol
CID 115217179
2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
CID 115131389
N-methyl-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-2-amine
CID 117044190
N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine
CID 115262135
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983
N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 115262334
6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 116926663
N-ethyl-N'-methyl-N'-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]ethane-1,2-diamine
CID 115206131
3-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]propanenitrile
CID 115231282
2-[methyl-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]amino]acetamide
CID 115260297

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The IUPAC name of N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (CID 115262413) is N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine.
What is the SMILES notation for N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The canonical SMILES for N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine is Cc1cc2c(cc1CCN(C)CBr)OCCO2.
What is the InChIKey of N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The InChIKey is UMDGNUNQUIVRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-10-7-12-13(17-6-5-16-12)8-11(10)3-4-15(2)9-14/h7-8H,3-6,9H2,1-2H3.
What are the key properties of N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine has a molecular weight of 300.20 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine is sourced from PubChem (CID 115262413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).