(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine

C16H18N2 — CID 81405429

IUPAC(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine
SMILESC[C@H](NCC1Cc2ccccc21)c1ccncc1
InChIInChI=1S/C16H18N2/c1-12(13-6-8-17-9-7-13)18-11-15-10-14-4-2-3-5-16(14)15/h2-9,12,15,18H,10-11H2,1H3/t12-,15?/m0/s1
InChIKeyAOZIZZUEMIFCJC-SFVWDYPZSA-N
MW238.33 g/mol
LogP3.07
Rot. Bonds4

About (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine

(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine (PubChem CID 81405429) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine
PubChem CID81405429
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine
SMILESC[C@H](NCC1Cc2ccccc21)c1ccncc1
InChIInChI=1S/C16H18N2/c1-12(13-6-8-17-9-7-13)18-11-15-10-14-4-2-3-5-16(14)15/h2-9,12,15,18H,10-11H2,1H3/t12-,15?/m0/s1
InChIKeyAOZIZZUEMIFCJC-SFVWDYPZSA-N
XLogP3.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine with MolForge

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-fluorophenyl)ethanamine
CID 60816464
(1S)-N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
CID 97327684
(1S)-N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-(4-ethylsulfonylphenyl)ethanamine
CID 97327682
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-nitrophenyl)ethanamine
CID 60816936
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 54921834
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 66419497
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3,3-dimethylbutan-2-amine
CID 115716884
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1-phenylbutan-1-amine
CID 60817589
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-cyclopentylethanamine
CID 62633000
(2S)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanoic acid
CID 83194092
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-chloro-3-methylbutan-2-amine
CID 79251207

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine (CID 81405429) is (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine is C[C@H](NCC1Cc2ccccc21)c1ccncc1.
What is the InChIKey of (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine?
The InChIKey is AOZIZZUEMIFCJC-SFVWDYPZSA-N. The full InChI is InChI=1S/C16H18N2/c1-12(13-6-8-17-9-7-13)18-11-15-10-14-4-2-3-5-16(14)15/h2-9,12,15,18H,10-11H2,1H3/t12-,15?/m0/s1.
What are the key properties of (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine?
(1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine has a molecular weight of 238.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-pyridin-4-ylethanamine is sourced from PubChem (CID 81405429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).