(2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol

C11H15NO4 — CID 59762015

IUPAC(2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol
SMILESCc1c(OC[C@H](O)CN)ccc2c1OCO2
InChIInChI=1S/C11H15NO4/c1-7-9(14-5-8(13)4-12)2-3-10-11(7)16-6-15-10/h2-3,8,13H,4-6,12H2,1H3/t8-/m1/s1
InChIKeyGACPONKIAWRPMH-MRVPVSSYSA-N
MW225.24 g/mol
LogP0.42
Rot. Bonds4

About (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol

(2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol (PubChem CID 59762015) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol
PubChem CID59762015
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol
SMILESCc1c(OC[C@H](O)CN)ccc2c1OCO2
InChIInChI=1S/C11H15NO4/c1-7-9(14-5-8(13)4-12)2-3-10-11(7)16-6-15-10/h2-3,8,13H,4-6,12H2,1H3/t8-/m1/s1
InChIKeyGACPONKIAWRPMH-MRVPVSSYSA-N
XLogP0.42
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-3-[(4-chloro-1,3-benzodioxol-5-yl)oxy]propan-2-ol
CID 67000989
1-(4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 84657265
(2S)-1-amino-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 9159069
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
4,5-dimethyl-1,3-benzodioxole
CID 12958464
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861
5-methoxy-4-methyl-1,3-benzodioxole;5-methoxy-6-methyl-1,3-benzodioxole
CID 158028962
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
2-(3-amino-2-hydroxypropoxy)benzaldehyde
CID 88848281
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dimethylphenoxy)propan-2-ol;dihydrochloride
CID 16800993
1-amino-3-(2,4-diaminophenoxy)propan-2-ol
CID 19835524
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470

Frequently Asked Questions

What is the IUPAC name of (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol?
The IUPAC name of (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol (CID 59762015) is (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol.
What is the SMILES notation for (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol?
The canonical SMILES for (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol is Cc1c(OC[C@H](O)CN)ccc2c1OCO2.
What is the InChIKey of (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol?
The InChIKey is GACPONKIAWRPMH-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7-9(14-5-8(13)4-12)2-3-10-11(7)16-6-15-10/h2-3,8,13H,4-6,12H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol?
(2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol has a molecular weight of 225.24 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-amino-3-[(4-methyl-1,3-benzodioxol-5-yl)oxy]propan-2-ol is sourced from PubChem (CID 59762015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).