N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine

C16H21N3O2 — CID 50970555

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine
SMILESCCN(CCn1cccn1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O2/c1-2-18(8-9-19-7-3-6-17-19)13-14-4-5-15-16(12-14)21-11-10-20-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyIKWCSKQXZDEVIG-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.18
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine (PubChem CID 50970555) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine
PubChem CID50970555
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine
SMILESCCN(CCn1cccn1)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O2/c1-2-18(8-9-19-7-3-6-17-19)13-14-4-5-15-16(12-14)21-11-10-20-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyIKWCSKQXZDEVIG-UHFFFAOYSA-N
XLogP2.18
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(diethylamino)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazol-4-amine
CID 75415577
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94031034
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
CID 18144813
2-[[ethyl(2-pyrazol-1-ylethyl)amino]methyl]aniline
CID 54961833
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516
1-[3-[[ethyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 45190478
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
CID 23766878
1-[[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]methyl]pyrazole
CID 95308122
N-[[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-ethyl-2-pyrazol-1-ylethanamine
CID 25452798
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745
2-[4-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]butyl]isoindole-1,3-dione
CID 18151884
6-[[ethyl(2-pyrazol-1-ylethyl)amino]methyl]-1H-pyrimidine-2,4-dione
CID 134704975

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine (CID 50970555) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine is CCN(CCn1cccn1)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine?
The InChIKey is IKWCSKQXZDEVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-18(8-9-19-7-3-6-17-19)13-14-4-5-15-16(12-14)21-11-10-20-15/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine has a molecular weight of 287.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 50970555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).