(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol

C16H20ClN3O3 — CID 129402356

IUPAC(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
SMILESC[C@@H](NC[C@H](O)c1cc(Cl)c2c(c1)OCCO2)c1ccnn1C
InChIInChI=1S/C16H20ClN3O3/c1-10(13-3-4-19-20(13)2)18-9-14(21)11-7-12(17)16-15(8-11)22-5-6-23-16/h3-4,7-8,10,14,18,21H,5-6,9H2,1-2H3/t10-,14+/m1/s1
InChIKeyQEBWHBMJBWWNFU-YGRLFVJLSA-N
MW337.81 g/mol
LogP2.23
Rot. Bonds5

About (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol

(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol (PubChem CID 129402356) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol.

Molecular Properties

Compound Name(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
PubChem CID129402356
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Name(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
SMILESC[C@@H](NC[C@H](O)c1cc(Cl)c2c(c1)OCCO2)c1ccnn1C
InChIInChI=1S/C16H20ClN3O3/c1-10(13-3-4-19-20(13)2)18-9-14(21)11-7-12(17)16-15(8-11)22-5-6-23-16/h3-4,7-8,10,14,18,21H,5-6,9H2,1-2H3/t10-,14+/m1/s1
InChIKeyQEBWHBMJBWWNFU-YGRLFVJLSA-N
XLogP2.23
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol
CID 111440487
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(6-methyl-2-pyridinyl)amino]ethanol
CID 133483436
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol
CID 111440476
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol
CID 146145041
(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395702
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-ethylimidazol-2-yl)ethanol
CID 79733728
2,2-difluoro-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 106757996
1-[1-(2-methylpyrazol-3-yl)ethylamino]pentan-2-ol
CID 106758117
2-(1H-benzimidazol-2-ylamino)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 133410353
2-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-3-methoxypropanamide;hydrochloride
CID 120990557

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol?
The IUPAC name of (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol (CID 129402356) is (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol.
What is the SMILES notation for (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol?
The canonical SMILES for (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol is C[C@@H](NC[C@H](O)c1cc(Cl)c2c(c1)OCCO2)c1ccnn1C.
What is the InChIKey of (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol?
The InChIKey is QEBWHBMJBWWNFU-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-10(13-3-4-19-20(13)2)18-9-14(21)11-7-12(17)16-15(8-11)22-5-6-23-16/h3-4,7-8,10,14,18,21H,5-6,9H2,1-2H3/t10-,14+/m1/s1.
What are the key properties of (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol?
(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol has a molecular weight of 337.81 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol is sourced from PubChem (CID 129402356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).