N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C16H19N3O2 — CID 75515894

IUPACN-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ncc(C(C)Nc2ccc3c(c2)OCCO3)c(C)n1
InChIInChI=1S/C16H19N3O2/c1-10-14(9-17-12(3)18-10)11(2)19-13-4-5-15-16(8-13)21-7-6-20-15/h4-5,8-9,11,19H,6-7H2,1-3H3
InChIKeyOWMRJONENABPLT-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.04
Rot. Bonds3

About N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 75515894) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID75515894
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1ncc(C(C)Nc2ccc3c(c2)OCCO3)c(C)n1
InChIInChI=1S/C16H19N3O2/c1-10-14(9-17-12(3)18-10)11(2)19-13-4-5-15-16(8-13)21-7-6-20-15/h4-5,8-9,11,19H,6-7H2,1-3H3
InChIKeyOWMRJONENABPLT-UHFFFAOYSA-N
XLogP3.04
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193618
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
N-[4-[1-(2,4-dimethylpyrimidin-5-yl)ethylamino]phenyl]-2-methylpropanamide
CID 167857430
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
CID 43096444
N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907216
N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 64988722
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol
CID 43193625
2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol
CID 43504704
N-[(2-methylpyrimidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 62746951

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 75515894) is N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1ncc(C(C)Nc2ccc3c(c2)OCCO3)c(C)n1.
What is the InChIKey of N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is OWMRJONENABPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10-14(9-17-12(3)18-10)11(2)19-13-4-5-15-16(8-13)21-7-6-20-15/h4-5,8-9,11,19H,6-7H2,1-3H3.
What are the key properties of N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 285.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylpyrimidin-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 75515894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).