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

C16H24BrNO3 — CID 103707777

IUPAC3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H24BrNO3/c1-2-3-12(4-5-19)10-18-11-13-8-14(17)16-15(9-13)20-6-7-21-16/h8-9,12,18-19H,2-7,10-11H2,1H3
InChIKeyRFIOHKMCFCYOLI-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.11
Rot. Bonds8

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

3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol (PubChem CID 103707777) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is 3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol
PubChem CID103707777
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Name3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C16H24BrNO3/c1-2-3-12(4-5-19)10-18-11-13-8-14(17)16-15(9-13)20-6-7-21-16/h8-9,12,18-19H,2-7,10-11H2,1H3
InChIKeyRFIOHKMCFCYOLI-UHFFFAOYSA-N
XLogP3.11
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-4-methylpentan-1-ol
CID 103700854
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
2-bromo-4-[[2-(2-hydroxyethyl)pentylamino]methyl]phenol
CID 114145275
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butan-1-ol
CID 43143939
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
3-[[(4-bromophenyl)methylamino]methyl]hexan-1-ol
CID 111470613
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720789
4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol
CID 103876219
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634716

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol?
The IUPAC name of 3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol (CID 103707777) is 3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol is CCCC(CCO)CNCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol?
The InChIKey is RFIOHKMCFCYOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-2-3-12(4-5-19)10-18-11-13-8-14(17)16-15(9-13)20-6-7-21-16/h8-9,12,18-19H,2-7,10-11H2,1H3.
What are the key properties of 3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol?
3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol has a molecular weight of 358.28 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]hexan-1-ol is sourced from PubChem (CID 103707777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).