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

C16H21N3O2 — CID 79569729

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1c(CNC(C)c2ccc3c(c2)OCCO3)cnn1C
InChIInChI=1S/C16H21N3O2/c1-11(17-9-14-10-18-19(3)12(14)2)13-4-5-15-16(8-13)21-7-6-20-15/h4-5,8,10-11,17H,6-7,9H2,1-3H3
InChIKeyCOJVNUQQWOPLPJ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.35
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 79569729) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID79569729
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1c(CNC(C)c2ccc3c(c2)OCCO3)cnn1C
InChIInChI=1S/C16H21N3O2/c1-11(17-9-14-10-18-19(3)12(14)2)13-4-5-15-16(8-13)21-7-6-20-15/h4-5,8,10-11,17H,6-7,9H2,1-3H3
InChIKeyCOJVNUQQWOPLPJ-UHFFFAOYSA-N
XLogP2.35
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]methyl]ethanamine
CID 27654826
(1S)-1-(3-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 81372486
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105141141
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 55109906
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 79570845
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106936128
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine
CID 79579433
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
(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
1-[3-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79570391

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine (CID 79569729) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine is Cc1c(CNC(C)c2ccc3c(c2)OCCO3)cnn1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is COJVNUQQWOPLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11(17-9-14-10-18-19(3)12(14)2)13-4-5-15-16(8-13)21-7-6-20-15/h4-5,8,10-11,17H,6-7,9H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 287.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 79569729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).