2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine

C13H15N3O2 — CID 43124178

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc(C(N)C2COc3ccccc3O2)cn1
InChIInChI=1S/C13H15N3O2/c1-16-7-9(6-15-16)13(14)12-8-17-10-4-2-3-5-11(10)18-12/h2-7,12-13H,8,14H2,1H3
InChIKeyJJGNONHYPWKIGX-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.26
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine

2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine (PubChem CID 43124178) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine
PubChem CID43124178
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine
SMILESCn1cc(C(N)C2COc3ccccc3O2)cn1
InChIInChI=1S/C13H15N3O2/c1-16-7-9(6-15-16)13(14)12-8-17-10-4-2-3-5-11(10)18-12/h2-7,12-13H,8,14H2,1H3
InChIKeyJJGNONHYPWKIGX-UHFFFAOYSA-N
XLogP1.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl(phenyl)methanamine
CID 15193417
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103010593
(3-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43131074
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 43485900
2,3-dihydro-1,4-benzodioxin-3-yl-(2,5-dimethylphenyl)methanamine
CID 43198601
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
1-(4-bromo-1-methylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 114655045
2,3-dihydro-1,4-benzodioxin-3-yl-(4-fluoro-2-methylphenyl)methanamine
CID 65352451
[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1-ethylpyrazol-4-yl)ethyl]hydrazine
CID 105230174
(5-chloro-4-methylthiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 102763380
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
2,3-dihydro-1,4-benzodioxin-3-yl-(3,5-dimethylcyclohexyl)methanamine
CID 65352908

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine (CID 43124178) is 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine is Cn1cc(C(N)C2COc3ccccc3O2)cn1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is JJGNONHYPWKIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-16-7-9(6-15-16)13(14)12-8-17-10-4-2-3-5-11(10)18-12/h2-7,12-13H,8,14H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine?
2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 245.28 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 43124178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).