(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol

C19H28N2O3 — CID 122470624

IUPAC(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol
SMILESCC1CC2CCC(C1)N2C[C@@H](N)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H28N2O3/c1-12-8-14-3-4-15(9-12)21(14)11-16(20)19(22)13-2-5-17-18(10-13)24-7-6-23-17/h2,5,10,12,14-16,19,22H,3-4,6-9,11,20H2,1H3/t12?,14?,15?,16-,19-/m1/s1
InChIKeySZKZJEJCDDHSFH-RFSANJNXSA-N
MW332.44 g/mol
LogP2.08
Rot. Bonds4

About (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol

(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol (PubChem CID 122470624) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol
PubChem CID122470624
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol
SMILESCC1CC2CCC(C1)N2C[C@@H](N)[C@H](O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H28N2O3/c1-12-8-14-3-4-15(9-12)21(14)11-16(20)19(22)13-2-5-17-18(10-13)24-7-6-23-17/h2,5,10,12,14-16,19,22H,3-4,6-9,11,20H2,1H3/t12?,14?,15?,16-,19-/m1/s1
InChIKeySZKZJEJCDDHSFH-RFSANJNXSA-N
XLogP2.08
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol with MolForge

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Related Compounds

(2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70826390
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 20747757
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)propan-1-ol
CID 118916424
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanol
CID 83135383
2,3-dihydro-1,4-benzodioxin-6-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanamine
CID 115997961
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylamino)butan-1-ol
CID 83922120
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3S)-3-methylpiperidin-1-yl]ethanol
CID 95054921
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086940
(1R,2R)-2-amino-1-[(3S)-3-methyl-2,3-dihydro-1,4-benzodioxin-6-yl]-3-piperidin-1-ylpropan-1-ol
CID 134288494
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropane-1,3-diol
CID 122470622
(1S,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-2-methylpropan-1-ol
CID 129295924

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol?
The IUPAC name of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol (CID 122470624) is (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol.
What is the SMILES notation for (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol?
The canonical SMILES for (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol is CC1CC2CCC(C1)N2C[C@@H](N)[C@H](O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol?
The InChIKey is SZKZJEJCDDHSFH-RFSANJNXSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12-8-14-3-4-15(9-12)21(14)11-16(20)19(22)13-2-5-17-18(10-13)24-7-6-23-17/h2,5,10,12,14-16,19,22H,3-4,6-9,11,20H2,1H3/t12?,14?,15?,16-,19-/m1/s1.
What are the key properties of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol?
(1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol has a molecular weight of 332.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol is sourced from PubChem (CID 122470624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).