(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol

C12H16BrNO3 — CID 93082286

IUPAC(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
SMILESC[C@H](CO)NCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H16BrNO3/c1-8(7-15)14-6-9-4-10(13)12-11(5-9)16-2-3-17-12/h4-5,8,14-15H,2-3,6-7H2,1H3/t8-/m1/s1
InChIKeyBPGQSPIOTFXANM-MRVPVSSYSA-N
MW302.17 g/mol
LogP1.69
Rot. Bonds4

About (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol

(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol (PubChem CID 93082286) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
PubChem CID93082286
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
SMILESC[C@H](CO)NCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C12H16BrNO3/c1-8(7-15)14-6-9-4-10(13)12-11(5-9)16-2-3-17-12/h4-5,8,14-15H,2-3,6-7H2,1H3/t8-/m1/s1
InChIKeyBPGQSPIOTFXANM-MRVPVSSYSA-N
XLogP1.69
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol with MolForge

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Related Compounds

2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-1-ol
CID 43499454
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 43143939
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methoxypropan-2-amine
CID 43143903
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639685
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
(1R)-N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81403651
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697654
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-ethylsulfanylbutan-2-amine
CID 115660409

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol?
The IUPAC name of (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol (CID 93082286) is (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol.
What is the SMILES notation for (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol?
The canonical SMILES for (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol is C[C@H](CO)NCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol?
The InChIKey is BPGQSPIOTFXANM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(7-15)14-6-9-4-10(13)12-11(5-9)16-2-3-17-12/h4-5,8,14-15H,2-3,6-7H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol?
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol has a molecular weight of 302.17 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol is sourced from PubChem (CID 93082286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).