(2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol

C15H24N2O3 — CID 100974742

IUPAC(2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol
SMILESCC[C@H](CO)N(C)N[C@H](CC)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H24N2O3/c1-4-12(9-18)17(3)16-13(5-2)11-6-7-14-15(8-11)20-10-19-14/h6-8,12-13,16,18H,4-5,9-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyNXYPZEGPEBIJMU-CHWSQXEVSA-N
MW280.37 g/mol
LogP2.07
Rot. Bonds7

About (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol

(2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol (PubChem CID 100974742) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol
PubChem CID100974742
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol
SMILESCC[C@H](CO)N(C)N[C@H](CC)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H24N2O3/c1-4-12(9-18)17(3)16-13(5-2)11-6-7-14-15(8-11)20-10-19-14/h6-8,12-13,16,18H,4-5,9-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyNXYPZEGPEBIJMU-CHWSQXEVSA-N
XLogP2.07
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
(2R)-2-[methyl-[[(1R)-1-(3,4,5-trimethoxyphenyl)propyl]amino]amino]butan-1-ol
CID 100974736
(1S)-1-(1,3-benzodioxol-5-yl)-N-diphenylphosphorylpropan-1-amine
CID 10948881
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol?
The IUPAC name of (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol (CID 100974742) is (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol is CC[C@H](CO)N(C)N[C@H](CC)c1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol?
The InChIKey is NXYPZEGPEBIJMU-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-12(9-18)17(3)16-13(5-2)11-6-7-14-15(8-11)20-10-19-14/h6-8,12-13,16,18H,4-5,9-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol?
(2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol has a molecular weight of 280.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-methylamino]butan-1-ol is sourced from PubChem (CID 100974742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).