(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol

C16H23NO3 — CID 95054921

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
SMILESC[C@H]1CCCN(C[C@@H](O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H23NO3/c1-12-3-2-6-17(10-12)11-14(18)13-4-5-15-16(9-13)20-8-7-19-15/h4-5,9,12,14,18H,2-3,6-8,10-11H2,1H3/t12-,14+/m0/s1
InChIKeyMZPFRLRPUUIIRT-GXTWGEPZSA-N
MW277.36 g/mol
LogP2.22
Rot. Bonds3

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol (PubChem CID 95054921) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
PubChem CID95054921
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
SMILESC[C@H]1CCCN(C[C@@H](O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H23NO3/c1-12-3-2-6-17(10-12)11-14(18)13-4-5-15-16(9-13)20-8-7-19-15/h4-5,9,12,14,18H,2-3,6-8,10-11H2,1H3/t12-,14+/m0/s1
InChIKeyMZPFRLRPUUIIRT-GXTWGEPZSA-N
XLogP2.22
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 82216087
1-(3,4-difluorophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 82217074
2-(3-methylpiperidin-1-yl)-1-(4-propan-2-ylphenyl)ethanol
CID 54944272
2-(3-methylpiperidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 82215815
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825
(1S)-1-(4-fluorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 100852909
1-(3-aminophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 62264397
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
1-(4-methoxyphenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 54944956
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperazin-1-ylethanol
CID 3261136
2-(3-methylpiperidin-1-yl)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 60981654
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol
CID 83135383

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol (CID 95054921) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol is C[C@H]1CCCN(C[C@@H](O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol?
The InChIKey is MZPFRLRPUUIIRT-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-3-2-6-17(10-12)11-14(18)13-4-5-15-16(9-13)20-8-7-19-15/h4-5,9,12,14,18H,2-3,6-8,10-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol has a molecular weight of 277.36 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol is sourced from PubChem (CID 95054921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).