N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine

C15H17N3O2 — CID 115827350

IUPACN-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
SMILESCCNC(c1cncnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O2/c1-2-18-15(12-8-16-10-17-9-12)11-3-4-13-14(7-11)20-6-5-19-13/h3-4,7-10,15,18H,2,5-6H2,1H3
InChIKeyINEBFVSKFAVBMQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.95
Rot. Bonds4

About N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine

N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine (PubChem CID 115827350) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
PubChem CID115827350
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
SMILESCCNC(c1cncnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H17N3O2/c1-2-18-15(12-8-16-10-17-9-12)11-3-4-13-14(7-11)20-6-5-19-13/h3-4,7-10,15,18H,2,5-6H2,1H3
InChIKeyINEBFVSKFAVBMQ-UHFFFAOYSA-N
XLogP1.95
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 115826842
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-3-yl)methyl]ethanamine
CID 43490467
N-[2,3-dihydro-1,4-benzodioxin-6-yl(thiadiazol-5-yl)methyl]ethanamine
CID 105141112
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine
CID 63990205
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-2-yl)methyl]ethanamine
CID 62789488
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105141141
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(5-ethylfuran-2-yl)methyl]ethanamine
CID 62346595
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102803457
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylthiadiazol-5-yl)methyl]ethanamine
CID 105141158
N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 103444524

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine?
The IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine (CID 115827350) is N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine?
The canonical SMILES for N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine is CCNC(c1cncnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine?
The InChIKey is INEBFVSKFAVBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-18-15(12-8-16-10-17-9-12)11-3-4-13-14(7-11)20-6-5-19-13/h3-4,7-10,15,18H,2,5-6H2,1H3.
What are the key properties of N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine?
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine has a molecular weight of 271.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine is sourced from PubChem (CID 115827350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).