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

C16H21N3 — CID 64984212

IUPACN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccnn1CC)C1Cc2ccccc21
InChIInChI=1S/C16H21N3/c1-3-17-16(15-9-10-18-19(15)4-2)14-11-12-7-5-6-8-13(12)14/h5-10,14,16-17H,3-4,11H2,1-2H3
InChIKeyIOZMAODVSVUDGF-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.89
Rot. Bonds5

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

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine (PubChem CID 64984212) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine
PubChem CID64984212
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccnn1CC)C1Cc2ccccc21
InChIInChI=1S/C16H21N3/c1-3-17-16(15-9-10-18-19(15)4-2)14-11-12-7-5-6-8-13(12)14/h5-10,14,16-17H,3-4,11H2,1-2H3
InChIKeyIOZMAODVSVUDGF-UHFFFAOYSA-N
XLogP2.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]propan-1-amine
CID 64984270
N-[(2-ethylpyrazol-3-yl)-(1,2,3,4-tetrahydronaphthalen-2-yl)methyl]ethanamine
CID 65404205
1-(2,3-dihydro-1H-inden-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 65410721
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine
CID 64984504
N-[(2-ethylpyrazol-3-yl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 115858055
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 64984458
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302514
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 66394948
N-[(3-ethylcyclohexyl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 65415353
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 103346121
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-ethylpyrazol-4-yl)methyl]propan-1-amine
CID 64984223
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 79703599

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine (CID 64984212) is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine is CCNC(c1ccnn1CC)C1Cc2ccccc21.
What is the InChIKey of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is IOZMAODVSVUDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-3-17-16(15-9-10-18-19(15)4-2)14-11-12-7-5-6-8-13(12)14/h5-10,14,16-17H,3-4,11H2,1-2H3.
What are the key properties of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine?
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 255.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 64984212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).