N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine

C16H18N2 — CID 66419486

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine
SMILESc1cncc(CCNCC2Cc3ccccc32)c1
InChIInChI=1S/C16H18N2/c1-2-6-16-14(5-1)10-15(16)12-18-9-7-13-4-3-8-17-11-13/h1-6,8,11,15,18H,7,9-10,12H2
InChIKeyRFJNLOIYQSEZTG-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.55
Rot. Bonds5

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine (PubChem CID 66419486) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine
PubChem CID66419486
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine
SMILESc1cncc(CCNCC2Cc3ccccc32)c1
InChIInChI=1S/C16H18N2/c1-2-6-16-14(5-1)10-15(16)12-18-9-7-13-4-3-8-17-11-13/h1-6,8,11,15,18H,7,9-10,12H2
InChIKeyRFJNLOIYQSEZTG-UHFFFAOYSA-N
XLogP2.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopentylmethyl)-2-pyridin-3-ylethanamine
CID 61344810
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(5-fluoro-3-pyridinyl)methyl]methanamine
CID 104953641
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(2-pyridin-3-ylethyl)urea
CID 110895671
N-benzyl-2-pyridin-3-ylethanamine
CID 60761296
2-pyridin-3-yl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106637852
N-(2-pyridin-3-ylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 60894294
N-[(2-methylcyclohexyl)methyl]-2-pyridin-3-ylethanamine
CID 63265124
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-pyridin-3-ylpropanamide
CID 103816944
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2,4-dichlorophenyl)ethanamine
CID 66419281
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
CID 79356097

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine (CID 66419486) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine is c1cncc(CCNCC2Cc3ccccc32)c1.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine?
The InChIKey is RFJNLOIYQSEZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-2-6-16-14(5-1)10-15(16)12-18-9-7-13-4-3-8-17-11-13/h1-6,8,11,15,18H,7,9-10,12H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine has a molecular weight of 238.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-pyridin-3-ylethanamine is sourced from PubChem (CID 66419486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).