N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine

C15H18N4O2 — CID 10731942

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESc1cnc(NCCNCC2COc3ccccc3O2)nc1
InChIInChI=1S/C15H18N4O2/c1-2-5-14-13(4-1)20-11-12(21-14)10-16-8-9-19-15-17-6-3-7-18-15/h1-7,12,16H,8-11H2,(H,17,18,19)
InChIKeyOHNWVGRHHDSMOD-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.32
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine (PubChem CID 10731942) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
PubChem CID10731942
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
SMILESc1cnc(NCCNCC2COc3ccccc3O2)nc1
InChIInChI=1S/C15H18N4O2/c1-2-5-14-13(4-1)20-11-12(21-14)10-16-8-9-19-15-17-6-3-7-18-15/h1-7,12,16H,8-11H2,(H,17,18,19)
InChIKeyOHNWVGRHHDSMOD-UHFFFAOYSA-N
XLogP1.32
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1,3,5-triazin-2-amine
CID 91787068
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 57099977
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxypyrimidin-2-amine
CID 17459236
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride
CID 67711682
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine (CID 10731942) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine is c1cnc(NCCNCC2COc3ccccc3O2)nc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine?
The InChIKey is OHNWVGRHHDSMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-2-5-14-13(4-1)20-11-12(21-14)10-16-8-9-19-15-17-6-3-7-18-15/h1-7,12,16H,8-11H2,(H,17,18,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine has a molecular weight of 286.33 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine is sourced from PubChem (CID 10731942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).