[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine

C15H21BrN2O2 — CID 54221636

IUPAC[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine
SMILESNCC1CCN(C[C@H]2COc3ccc(Br)cc3O2)CC1
InChIInChI=1S/C15H21BrN2O2/c16-12-1-2-14-15(7-12)20-13(10-19-14)9-18-5-3-11(8-17)4-6-18/h1-2,7,11,13H,3-6,8-10,17H2/t13-/m0/s1
InChIKeyQCZKKNYJHRQAED-ZDUSSCGKSA-N
MW341.25 g/mol
LogP2.26
Rot. Bonds3

About [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine

[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine (PubChem CID 54221636) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine
PubChem CID54221636
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine
SMILESNCC1CCN(C[C@H]2COc3ccc(Br)cc3O2)CC1
InChIInChI=1S/C15H21BrN2O2/c16-12-1-2-14-15(7-12)20-13(10-19-14)9-18-5-3-11(8-17)4-6-18/h1-2,7,11,13H,3-6,8-10,17H2/t13-/m0/s1
InChIKeyQCZKKNYJHRQAED-ZDUSSCGKSA-N
XLogP2.26
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine with MolForge

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Related Compounds

2-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 123756541
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-1-phenylmethanimine
CID 54401525
N-[[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]-2,3-dichlorobenzenesulfonamide
CID 54463305
[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-4-yl]methanamine
CID 66361908
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-ol
CID 60643705
6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]methyl]-2H-quinoline
CID 140986914
4-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine;oxalic acid
CID 11189142
6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine
CID 129037053
1-phenyl-N-[[1-[[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methyl]methanimine
CID 23284857
1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine
CID 141018621

Frequently Asked Questions

What is the IUPAC name of [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine (CID 54221636) is [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine is NCC1CCN(C[C@H]2COc3ccc(Br)cc3O2)CC1.
What is the InChIKey of [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine?
The InChIKey is QCZKKNYJHRQAED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c16-12-1-2-14-15(7-12)20-13(10-19-14)9-18-5-3-11(8-17)4-6-18/h1-2,7,11,13H,3-6,8-10,17H2/t13-/m0/s1.
What are the key properties of [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine?
[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine has a molecular weight of 341.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 54221636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).