(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol

C11H15NO3 — CID 93187645

IUPAC(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
SMILESC[C@H](CO)NCc1cccc2c1OCO2
InChIInChI=1S/C11H15NO3/c1-8(6-13)12-5-9-3-2-4-10-11(9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m1/s1
InChIKeyBCSWQLQCCQHBOB-MRVPVSSYSA-N
MW209.24 g/mol
LogP0.89
Rot. Bonds4

About (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol

(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol (PubChem CID 93187645) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
PubChem CID93187645
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
SMILESC[C@H](CO)NCc1cccc2c1OCO2
InChIInChI=1S/C11H15NO3/c1-8(6-13)12-5-9-3-2-4-10-11(9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m1/s1
InChIKeyBCSWQLQCCQHBOB-MRVPVSSYSA-N
XLogP0.89
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249
3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
N-(1,3-benzodioxol-4-ylmethyl)-1-cyclopentylethanamine
CID 62634107
4-N-(1,3-benzodioxol-4-ylmethyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43583442
2-(1,3-benzodioxol-4-ylmethylamino)-2-(furan-2-yl)ethanol
CID 111470467
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
5-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
CID 103859505
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
CID 43499428
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol?
The IUPAC name of (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol (CID 93187645) is (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol is C[C@H](CO)NCc1cccc2c1OCO2.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol?
The InChIKey is BCSWQLQCCQHBOB-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(6-13)12-5-9-3-2-4-10-11(9)15-7-14-10/h2-4,8,12-13H,5-7H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol?
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol has a molecular weight of 209.24 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol is sourced from PubChem (CID 93187645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).