1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol

C15H22N2O3 — CID 60980183

IUPAC1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
SMILESCN1CCCN(CC(O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H22N2O3/c1-16-5-2-6-17(8-7-16)10-13(18)12-3-4-14-15(9-12)20-11-19-14/h3-4,9,13,18H,2,5-8,10-11H2,1H3
InChIKeyUDSNILKNIGBRPA-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.09
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol

1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol (PubChem CID 60980183) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
PubChem CID60980183
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol
SMILESCN1CCCN(CC(O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C15H22N2O3/c1-16-5-2-6-17(8-7-16)10-13(18)12-3-4-14-15(9-12)20-11-19-14/h3-4,9,13,18H,2,5-8,10-11H2,1H3
InChIKeyUDSNILKNIGBRPA-UHFFFAOYSA-N
XLogP1.09
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
1-(1,3-benzodioxol-5-yl)-2-(4-methoxypiperidin-1-yl)ethanol
CID 60979825
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanol
CID 51588955
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 51872238
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 46981923
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
4-(1,3-benzodioxol-5-yl)-1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperidin-4-ol
CID 16673266
4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]piperazin-1-yl]phenol
CID 47069555
(1S)-1-(1,3-benzodioxol-5-yl)-2-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]ethanol
CID 95264989

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol (CID 60980183) is 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol is CN1CCCN(CC(O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol?
The InChIKey is UDSNILKNIGBRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16-5-2-6-17(8-7-16)10-13(18)12-3-4-14-15(9-12)20-11-19-14/h3-4,9,13,18H,2,5-8,10-11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol has a molecular weight of 278.35 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)ethanol is sourced from PubChem (CID 60980183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).