(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol

C10H13NO3 — CID 93258024

IUPAC(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
SMILESC[C@@H](N)[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6,10,12H,5,11H2,1H3/t6-,10-/m1/s1
InChIKeyGGNJMBKLSUPVBI-LHLIQPBNSA-N
MW195.22 g/mol
LogP0.80
Rot. Bonds2

About (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol

(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol (PubChem CID 93258024) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
PubChem CID93258024
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
SMILESC[C@@H](N)[C@@H](O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H13NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6,10,12H,5,11H2,1H3/t6-,10-/m1/s1
InChIKeyGGNJMBKLSUPVBI-LHLIQPBNSA-N
XLogP0.80
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-2-bromopropan-1-ol
CID 12779709
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
1-(1,3-benzodioxol-5-yl)-1-N-methylpropane-1,2-diamine
CID 116948054
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(1,3-benzodioxol-5-yl)-3-chloropropane-1,2-diol
CID 171862183

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol?
The IUPAC name of (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol (CID 93258024) is (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol.
What is the SMILES notation for (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol?
The canonical SMILES for (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol is C[C@@H](N)[C@@H](O)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol?
The InChIKey is GGNJMBKLSUPVBI-LHLIQPBNSA-N. The full InChI is InChI=1S/C10H13NO3/c1-6(11)10(12)7-2-3-8-9(4-7)14-5-13-8/h2-4,6,10,12H,5,11H2,1H3/t6-,10-/m1/s1.
What are the key properties of (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol?
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol has a molecular weight of 195.22 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol is sourced from PubChem (CID 93258024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).