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

C16H17ClN2O3 — CID 111440476

IUPAC1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol
SMILESOC(CNCc1cccnc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H17ClN2O3/c17-13-6-12(7-15-16(13)22-5-4-21-15)14(20)10-19-9-11-2-1-3-18-8-11/h1-3,6-8,14,19-20H,4-5,9-10H2
InChIKeyVCOKOXAZFDZBES-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.33
Rot. Bonds5

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

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol (PubChem CID 111440476) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol
PubChem CID111440476
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol
SMILESOC(CNCc1cccnc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H17ClN2O3/c17-13-6-12(7-15-16(13)22-5-4-21-15)14(20)10-19-9-11-2-1-3-18-8-11/h1-3,6-8,14,19-20H,4-5,9-10H2
InChIKeyVCOKOXAZFDZBES-UHFFFAOYSA-N
XLogP2.33
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)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)-2-(1H-pyrazol-5-ylmethylamino)ethanol
CID 111440487
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(3-methyl-1,2-thiazol-4-yl)methylamino]ethanol
CID 146145041
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(6-methyl-2-pyridinyl)amino]ethanol
CID 133483436
(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
2-(1H-benzimidazol-2-ylamino)-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 133410353
(7-chloro-1,3-benzodioxol-5-yl)-pyridin-3-ylmethanol
CID 63894459
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-3-phenylbutan-1-ol
CID 111449046
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 56813357
5-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyethyl]-2-methylbenzamide;hydrochloride
CID 120635163
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 56808505

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol (CID 111440476) is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol is OC(CNCc1cccnc1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol?
The InChIKey is VCOKOXAZFDZBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c17-13-6-12(7-15-16(13)22-5-4-21-15)14(20)10-19-9-11-2-1-3-18-8-11/h1-3,6-8,14,19-20H,4-5,9-10H2.
What are the key properties of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol?
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(pyridin-3-ylmethylamino)ethanol has a molecular weight of 320.78 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 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-(pyridin-3-ylmethylamino)ethanol is sourced from PubChem (CID 111440476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).