N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine

C17H21N3O2 — CID 84587837

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine
SMILESCc1ncc(C(C)NCC2COc3ccccc3O2)c(C)n1
InChIInChI=1S/C17H21N3O2/c1-11(15-9-19-13(3)20-12(15)2)18-8-14-10-21-16-6-4-5-7-17(16)22-14/h4-7,9,11,14,18H,8,10H2,1-3H3
InChIKeyHJPZDZUFSZDIJC-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.58
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine (PubChem CID 84587837) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine
PubChem CID84587837
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine
SMILESCc1ncc(C(C)NCC2COc3ccccc3O2)c(C)n1
InChIInChI=1S/C17H21N3O2/c1-11(15-9-19-13(3)20-12(15)2)18-8-14-10-21-16-6-4-5-7-17(16)22-14/h4-7,9,11,14,18H,8,10H2,1-3H3
InChIKeyHJPZDZUFSZDIJC-UHFFFAOYSA-N
XLogP2.58
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(8-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-(1-pyrimidin-2-yl-piperidin-4-ylmethyl)-amine
CID 10737897
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine
CID 2999577
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(1-pyridin-2-ylpiperidin-4-yl)methanamine
CID 19079020
[2-[(4-Methylpyrimidin-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2998831
(5-Methoxy-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-(1-pyrimidin-2-yl-piperidin-4-ylmethyl)-amine
CID 10666853
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
(2-Methyl-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-(1-pyrimidin-2-yl-piperidin-4-ylmethyl)-amine
CID 10736855
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 10783359
(3-Methyl-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-(1-pyrimidin-2-yl-piperidin-4-ylmethyl)-amine
CID 10784327
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(1-pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 10807090
(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-methyl-(1-pyrimidin-2-yl-piperidin-4-ylmethyl)-amine
CID 11792453
[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-ylmethyl]-pyrimidin-2-yl-amine
CID 44341301

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine (CID 84587837) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine is Cc1ncc(C(C)NCC2COc3ccccc3O2)c(C)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine?
The InChIKey is HJPZDZUFSZDIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(15-9-19-13(3)20-12(15)2)18-8-14-10-21-16-6-4-5-7-17(16)22-14/h4-7,9,11,14,18H,8,10H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine has a molecular weight of 299.37 g/mol, XLogP of 2.58, 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-3-ylmethyl)-1-(2,4-dimethylpyrimidin-5-yl)ethanamine is sourced from PubChem (CID 84587837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).