1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol

C14H16ClN3O3 — CID 111440487

IUPAC1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol
SMILESOC(CNCc1ccn[nH]1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H16ClN3O3/c15-11-5-9(6-13-14(11)21-4-3-20-13)12(19)8-16-7-10-1-2-17-18-10/h1-2,5-6,12,16,19H,3-4,7-8H2,(H,17,18)
InChIKeyLBVYKJFEOBGHGP-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.66
Rot. Bonds5

About 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol (PubChem CID 111440487) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol
PubChem CID111440487
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol
SMILESOC(CNCc1ccn[nH]1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H16ClN3O3/c15-11-5-9(6-13-14(11)21-4-3-20-13)12(19)8-16-7-10-1-2-17-18-10/h1-2,5-6,12,16,19H,3-4,7-8H2,(H,17,18)
InChIKeyLBVYKJFEOBGHGP-UHFFFAOYSA-N
XLogP1.66
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol
CID 111440476
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol
CID 146145041
1-(2,4-dichlorophenyl)-2-(1H-pyrazol-5-ylmethylamino)ethanol
CID 111114881
2-(1H-pyrazol-5-ylmethylamino)-1-thiophen-3-ylethanol
CID 111440446
(1R)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[(1R)-1-(2-methylpyrazol-3-yl)ethyl]amino]ethanol
CID 129402356
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-[(6-methyl-2-pyridinyl)amino]ethanol
CID 133483436
2-(1H-benzimidazol-2-ylamino)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 133410353
5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride
CID 120635163
4-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]butanamide;hydrochloride
CID 119332137
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 166212166
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]morpholine-3-carboxamide
CID 119798531

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol (CID 111440487) is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol is OC(CNCc1ccn[nH]1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol?
The InChIKey is LBVYKJFEOBGHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c15-11-5-9(6-13-14(11)21-4-3-20-13)12(19)8-16-7-10-1-2-17-18-10/h1-2,5-6,12,16,19H,3-4,7-8H2,(H,17,18).
What are the key properties of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol?
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol has a molecular weight of 309.75 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1H-pyrazol-5-ylmethylamino)ethanol is sourced from PubChem (CID 111440487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).