2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine

C14H17N3 — CID 105162867

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1C(N)CC1Cc2ccccc21
InChIInChI=1S/C14H17N3/c1-17-14(6-7-16-17)13(15)9-11-8-10-4-2-3-5-12(10)11/h2-7,11,13H,8-9,15H2,1H3
InChIKeyWBKAQQJOPWSYGV-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.15
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 105162867) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine
PubChem CID105162867
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine
SMILESCn1nccc1C(N)CC1Cc2ccccc21
InChIInChI=1S/C14H17N3/c1-17-14(6-7-16-17)13(15)9-11-8-10-4-2-3-5-12(10)11/h2-7,11,13H,8-9,15H2,1H3
InChIKeyWBKAQQJOPWSYGV-UHFFFAOYSA-N
XLogP2.15
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 115858431
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455191
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine
CID 106858037
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105003700
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491836
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-naphthalen-1-ylethanamine
CID 66418810
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanamine
CID 105162723
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 105003735
1-(3-ethyl-1-methylpyrazol-5-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 105106898
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-ylhydrazine
CID 105201338

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine (CID 105162867) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine is Cn1nccc1C(N)CC1Cc2ccccc21.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is WBKAQQJOPWSYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-17-14(6-7-16-17)13(15)9-11-8-10-4-2-3-5-12(10)11/h2-7,11,13H,8-9,15H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 227.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 105162867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).