N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine

C16H17ClN2O2 — CID 103444524

IUPACN-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1ncccc1Cl
InChIInChI=1S/C16H17ClN2O2/c1-2-18-15(16-12(17)4-3-7-19-16)11-5-6-13-14(10-11)21-9-8-20-13/h3-7,10,15,18H,2,8-9H2,1H3
InChIKeySUPGAHIZEFFGBN-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.21
Rot. Bonds4

About N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine

N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine (PubChem CID 103444524) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
PubChem CID103444524
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC NameN-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCO2)c1ncccc1Cl
InChIInChI=1S/C16H17ClN2O2/c1-2-18-15(16-12(17)4-3-7-19-16)11-5-6-13-14(10-11)21-9-8-20-13/h3-7,10,15,18H,2,8-9H2,1H3
InChIKeySUPGAHIZEFFGBN-UHFFFAOYSA-N
XLogP3.21
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-2-yl)methyl]ethanamine
CID 62789488
N-[(3-chlorophenyl)-(3-chloro-2-pyridinyl)methyl]ethanamine
CID 103444575
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-3-yl)methyl]ethanamine
CID 43490467
N-[(3-chloro-2-pyridinyl)-(4-cyclobutylphenyl)methyl]ethanamine
CID 103444478
N-[(3-chloro-2-pyridinyl)-[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 103444525
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
CID 115827350
2,3-dihydro-1,4-benzodioxin-6-yl-(3-ethyl-2-pyridinyl)methanamine
CID 82730296
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102803457
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine
CID 63990205
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-pyridin-2-ylethanamine
CID 62791202
N-[(3-chloro-2-pyridinyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 103444649
1-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43483343

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine (CID 103444524) is N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCO2)c1ncccc1Cl.
What is the InChIKey of N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
The InChIKey is SUPGAHIZEFFGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-2-18-15(16-12(17)4-3-7-19-16)11-5-6-13-14(10-11)21-9-8-20-13/h3-7,10,15,18H,2,8-9H2,1H3.
What are the key properties of N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine?
N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine has a molecular weight of 304.78 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine is sourced from PubChem (CID 103444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).