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

C20H23N5O2 — CID 167833825

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCC(NCc1nnnn1-c1ccc(C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N5O2/c1-3-17(15-6-9-18-19(12-15)27-11-10-26-18)21-13-20-22-23-24-25(20)16-7-4-14(2)5-8-16/h4-9,12,17,21H,3,10-11,13H2,1-2H3
InChIKeyJGIXFCYKMGAFPH-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.98
Rot. Bonds6

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 167833825) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine
PubChem CID167833825
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCC(NCc1nnnn1-c1ccc(C)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H23N5O2/c1-3-17(15-6-9-18-19(12-15)27-11-10-26-18)21-13-20-22-23-24-25(20)16-7-4-14(2)5-8-16/h4-9,12,17,21H,3,10-11,13H2,1-2H3
InChIKeyJGIXFCYKMGAFPH-UHFFFAOYSA-N
XLogP2.98
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropan-1-amine
CID 43490454
N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 18565618
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 51131289
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]prop-2-enamide
CID 18565629
N-methyl-1-[1-(4-methylphenyl)tetrazol-5-yl]methanamine
CID 62737570
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193633
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine
CID 97229804
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 97025846
N-[1-(4-methylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43001317
5-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]methyl]-N-ethyl-N-methylpyridin-2-amine
CID 124731296
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(5-methyltetrazol-1-yl)benzamide
CID 46978390
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 1175731

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine (CID 167833825) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine is CCC(NCc1nnnn1-c1ccc(C)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is JGIXFCYKMGAFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-3-17(15-6-9-18-19(12-15)27-11-10-26-18)21-13-20-22-23-24-25(20)16-7-4-14(2)5-8-16/h4-9,12,17,21H,3,10-11,13H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 365.44 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 167833825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).