6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C14H18N4O2 — CID 80681156

IUPAC6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCn1cc(CCNc2cc3c(cc2N)OCCO3)cn1
InChIInChI=1S/C14H18N4O2/c1-18-9-10(8-17-18)2-3-16-12-7-14-13(6-11(12)15)19-4-5-20-14/h6-9,16H,2-5,15H2,1H3
InChIKeyDNIYLANNINVAMF-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.43
Rot. Bonds4

About 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 80681156) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID80681156
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCn1cc(CCNc2cc3c(cc2N)OCCO3)cn1
InChIInChI=1S/C14H18N4O2/c1-18-9-10(8-17-18)2-3-16-12-7-14-13(6-11(12)15)19-4-5-20-14/h6-9,16H,2-5,15H2,1H3
InChIKeyDNIYLANNINVAMF-UHFFFAOYSA-N
XLogP1.43
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 80685011
4,5-dimethoxy-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 83007960
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
4-(difluoromethoxy)-5-fluoro-2-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80684851
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
3-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 104540597
5-methyl-2-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-2,3-diamine
CID 80681081
ethyl 4-amino-3-[2-(1-methylpyrazol-4-yl)ethylamino]benzoate
CID 82778103
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
5-N-[2-(1-methylpyrazol-4-yl)ethyl]isoquinoline-5,8-diamine
CID 80680760

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 80681156) is 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is Cn1cc(CCNc2cc3c(cc2N)OCCO3)cn1.
What is the InChIKey of 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is DNIYLANNINVAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-18-9-10(8-17-18)2-3-16-12-7-14-13(6-11(12)15)19-4-5-20-14/h6-9,16H,2-5,15H2,1H3.
What are the key properties of 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 274.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-(1-methylpyrazol-4-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 80681156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).