6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride

C16H26Cl2N2O5 — CID 154897236

IUPAC6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
SMILESCOc1cc2c(cc1CNCC1(O)CNCCOC1)OCCO2.Cl.Cl
InChIInChI=1S/C16H24N2O5.2ClH/c1-20-13-7-15-14(22-4-5-23-15)6-12(13)8-18-10-16(19)9-17-2-3-21-11-16;;/h6-7,17-19H,2-5,8-11H2,1H3;2*1H
InChIKeyXNHRYLOFYGNLGV-UHFFFAOYSA-N
MW397.30 g/mol
LogP0.75
Rot. Bonds5

About 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride

6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride (PubChem CID 154897236) has the molecular formula C16H26Cl2N2O5 and a molecular weight of 397.30 g/mol. Its IUPAC name is 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride.

Molecular Properties

Compound Name6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
PubChem CID154897236
Molecular FormulaC16H26Cl2N2O5
Molecular Weight397.30 g/mol
Exact Mass396.12
IUPAC Name6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
SMILESCOc1cc2c(cc1CNCC1(O)CNCCOC1)OCCO2.Cl.Cl
InChIInChI=1S/C16H24N2O5.2ClH/c1-20-13-7-15-14(22-4-5-23-15)6-12(13)8-18-10-16(19)9-17-2-3-21-11-16;;/h6-7,17-19H,2-5,8-11H2,1H3;2*1H
InChIKeyXNHRYLOFYGNLGV-UHFFFAOYSA-N
XLogP0.75
TPSA81.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride with MolForge

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Related Compounds

6-[[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methylamino]methyl]-1,4-oxazepan-6-ol
CID 70768967
6-[[(6-methylimidazo[1,2-a]pyridin-2-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
CID 154925001
1-[[(2,4,5-trimethoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 115621533
3-[[(2,3,4-trimethoxyphenyl)methylamino]methyl]oxolan-3-ol
CID 103848244
1-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]methyl]cyclopentan-1-ol
CID 78954759
(4R)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578160
6-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]-1,4-oxazepan-6-ol
CID 70716640
4-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117413201
6-[(3-pyridin-4-ylpropylamino)methyl]-1,4-oxazepan-6-ol;dihydrochloride
CID 154897014
1-[[(2,4-dimethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 63362793
2-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 56757251
1-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]cyclohexan-1-ol
CID 65208705

Frequently Asked Questions

What is the IUPAC name of 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The IUPAC name of 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride (CID 154897236) is 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride.
What is the SMILES notation for 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The canonical SMILES for 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride is COc1cc2c(cc1CNCC1(O)CNCCOC1)OCCO2.Cl.Cl.
What is the InChIKey of 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
The InChIKey is XNHRYLOFYGNLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5.2ClH/c1-20-13-7-15-14(22-4-5-23-15)6-12(13)8-18-10-16(19)9-17-2-3-21-11-16;;/h6-7,17-19H,2-5,8-11H2,1H3;2*1H.
What are the key properties of 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride?
6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride has a molecular weight of 397.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]-1,4-oxazepan-6-ol;dihydrochloride is sourced from PubChem (CID 154897236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).