1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine

C18H25N3O3 — CID 51131289

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCC(NCc1c(C)nn(C)c1OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O3/c1-5-15(13-6-7-16-17(10-13)24-9-8-23-16)19-11-14-12(2)20-21(3)18(14)22-4/h6-7,10,15,19H,5,8-9,11H2,1-4H3
InChIKeyUXKFFSFOMQAFOR-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.75
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine (PubChem CID 51131289) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
PubChem CID51131289
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
SMILESCCC(NCc1c(C)nn(C)c1OC)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H25N3O3/c1-5-15(13-6-7-16-17(10-13)24-9-8-23-16)19-11-14-12(2)20-21(3)18(14)22-4/h6-7,10,15,19H,5,8-9,11H2,1-4H3
InChIKeyUXKFFSFOMQAFOR-UHFFFAOYSA-N
XLogP2.75
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 95145236
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzodioxol-5-amine
CID 115742828
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine
CID 97229804
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-morpholin-4-ylphenyl)ethanamine
CID 94816988
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 167833825
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 104860852
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 51104731
5-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]methyl]-N-ethyl-N-methylpyridin-2-amine
CID 124731296
N-[(1,3-dimethyl-5-morpholin-4-ylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 126810967
(1S)-1-cyclopropyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 52532790
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 97096373

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine (CID 51131289) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine is CCC(NCc1c(C)nn(C)c1OC)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
The InChIKey is UXKFFSFOMQAFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-15(13-6-7-16-17(10-13)24-9-8-23-16)19-11-14-12(2)20-21(3)18(14)22-4/h6-7,10,15,19H,5,8-9,11H2,1-4H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine has a molecular weight of 331.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 51131289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).