N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine

C13H15N3O2 — CID 43583958

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2cccc3c2OCCO3)cn1
InChIInChI=1S/C13H15N3O2/c1-16-9-11(8-15-16)14-7-10-3-2-4-12-13(10)18-6-5-17-12/h2-4,8-9,14H,5-7H2,1H3
InChIKeyVUWREUXHCTWWSD-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.80
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine (PubChem CID 43583958) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
PubChem CID43583958
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine
SMILESCn1cc(NCc2cccc3c2OCCO3)cn1
InChIInChI=1S/C13H15N3O2/c1-16-9-11(8-15-16)14-7-10-3-2-4-12-13(10)18-6-5-17-12/h2-4,8-9,14H,5-7H2,1H3
InChIKeyVUWREUXHCTWWSD-UHFFFAOYSA-N
XLogP1.80
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-1-methylpyridin-2-one
CID 60931412
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-6-fluoropyridin-3-amine
CID 103825808
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009867
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
CID 43534717
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913738
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884401
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-ethyl-1-methylpyrazol-4-amine
CID 103908992
4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolidin-2-yl]-1-methylpyrazole
CID 154747688
2-[4-(1,3-benzodioxol-4-ylmethylamino)pyrazol-1-yl]acetamide
CID 43695077
N-[(2-ethoxyphenyl)methyl]-1-methylpyrazol-4-amine
CID 43535024
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626830

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine (CID 43583958) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine is Cn1cc(NCc2cccc3c2OCCO3)cn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine?
The InChIKey is VUWREUXHCTWWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-9-11(8-15-16)14-7-10-3-2-4-12-13(10)18-6-5-17-12/h2-4,8-9,14H,5-7H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-methylpyrazol-4-amine has a molecular weight of 245.28 g/mol, XLogP of 1.80, 3 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-5-ylmethyl)-1-methylpyrazol-4-amine is sourced from PubChem (CID 43583958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).