N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine

C15H19N3O2 — CID 112730058

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C15H19N3O2/c1-18-11-13(10-17-18)4-5-16-9-12-2-3-14-15(8-12)20-7-6-19-14/h2-3,8,10-11,16H,4-7,9H2,1H3
InChIKeyAVOQGGZXQWTVJN-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.52
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 112730058) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID112730058
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C15H19N3O2/c1-18-11-13(10-17-18)4-5-16-9-12-2-3-14-15(8-12)20-7-6-19-14/h2-3,8,10-11,16H,4-7,9H2,1H3
InChIKeyAVOQGGZXQWTVJN-UHFFFAOYSA-N
XLogP1.52
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747301
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 79032760
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51084790
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine
CID 64988312
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 115526640

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine (CID 112730058) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is AVOQGGZXQWTVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-18-11-13(10-17-18)4-5-16-9-12-2-3-14-15(8-12)20-7-6-19-14/h2-3,8,10-11,16H,4-7,9H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 273.34 g/mol, XLogP of 1.52, 5 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-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 112730058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).