(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol

C13H19NO3 — CID 171268725

IUPAC(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO3/c1-2-3-10(15)13(14)9-4-5-11-12(8-9)17-7-6-16-11/h4-5,8,10,13,15H,2-3,6-7,14H2,1H3/t10-,13+/m1/s1
InChIKeyCMLZAKPTZOQYCJ-MFKMUULPSA-N
MW237.30 g/mol
LogP1.62
Rot. Bonds4

About (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol

(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol (PubChem CID 171268725) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol
PubChem CID171268725
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol
SMILESCCC[C@@H](O)[C@@H](N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19NO3/c1-2-3-10(15)13(14)9-4-5-11-12(8-9)17-7-6-16-11/h4-5,8,10,13,15H,2-3,6-7,14H2,1H3/t10-,13+/m1/s1
InChIKeyCMLZAKPTZOQYCJ-MFKMUULPSA-N
XLogP1.62
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-ol
CID 65189758
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-2-ol;hydrochloride
CID 171268724
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-2-ol
CID 171268731
(1R,2S)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-2-ol
CID 171263056
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-ol
CID 82080447
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-1-amine
CID 70125618
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethoxypentan-1-ol
CID 116711365
(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
CID 171263046
6-(3-chlorohexan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 83051147
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylhexan-3-amine
CID 83050377
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol (CID 171268725) is (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol is CCC[C@@H](O)[C@@H](N)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol?
The InChIKey is CMLZAKPTZOQYCJ-MFKMUULPSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-10(15)13(14)9-4-5-11-12(8-9)17-7-6-16-11/h4-5,8,10,13,15H,2-3,6-7,14H2,1H3/t10-,13+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol?
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol has a molecular weight of 237.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pentan-2-ol is sourced from PubChem (CID 171268725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).