4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene

C19H27N — CID 123304381

IUPAC4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene
SMILESCCC1=CC2C/N=C(/CC3CCCC3)C=CC(=CC1)C2
InChIInChI=1S/C19H27N/c1-2-15-7-8-17-9-10-19(13-16-5-3-4-6-16)20-14-18(11-15)12-17/h8-11,16,18H,2-7,12-14H2,1H3/b10-9?,20-19+
InChIKeyNNWMWODJEBHYCR-XMFTWXQLSA-N
MW269.43 g/mol
LogP5.25
Rot. Bonds3

About 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene

4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene (PubChem CID 123304381) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene.

Molecular Properties

Compound Name4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene
PubChem CID123304381
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene
SMILESCCC1=CC2C/N=C(/CC3CCCC3)C=CC(=CC1)C2
InChIInChI=1S/C19H27N/c1-2-15-7-8-17-9-10-19(13-16-5-3-4-6-16)20-14-18(11-15)12-17/h8-11,16,18H,2-7,12-14H2,1H3/b10-9?,20-19+
InChIKeyNNWMWODJEBHYCR-XMFTWXQLSA-N
XLogP5.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Lanopylin A2
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5-Methyl-4-(17-methyloctadec-12-enylidene)-2,3-dihydropyrrole
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5-[(E)-but-1-enyl]-3-methyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyridine
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4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
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CID 90700421
1-methyl-9-(3-methylbutyl)-7,8-dihydro-3H-cycloocta[c]pyrrole
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1-Methyl-10-(3-methylpentyl)-3,4,8,9-tetrahydrocycloocta[c]pyridine
CID 91269631
9-(cyclohexylmethyl)-1-methyl-4,8-dihydro-3H-cyclohepta[c]pyridine
CID 91340343

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene?
The IUPAC name of 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene (CID 123304381) is 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene.
What is the SMILES notation for 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene?
The canonical SMILES for 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene is CCC1=CC2C/N=C(/CC3CCCC3)C=CC(=CC1)C2.
What is the InChIKey of 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene?
The InChIKey is NNWMWODJEBHYCR-XMFTWXQLSA-N. The full InChI is InChI=1S/C19H27N/c1-2-15-7-8-17-9-10-19(13-16-5-3-4-6-16)20-14-18(11-15)12-17/h8-11,16,18H,2-7,12-14H2,1H3/b10-9?,20-19+.
What are the key properties of 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene?
4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene has a molecular weight of 269.43 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene is sourced from PubChem (CID 123304381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).