1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline

C21H27N — CID 67897062

IUPAC1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline
SMILESCCCCCN1CCC2C=CC=CC2C1=Cc1ccccc1
InChIInChI=1S/C21H27N/c1-2-3-9-15-22-16-14-19-12-7-8-13-20(19)21(22)17-18-10-5-4-6-11-18/h4-8,10-13,17,19-20H,2-3,9,14-16H2,1H3
InChIKeyBTLIPBLWXLJCIJ-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.28
Rot. Bonds5

About 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline

1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline (PubChem CID 67897062) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline
PubChem CID67897062
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline
SMILESCCCCCN1CCC2C=CC=CC2C1=Cc1ccccc1
InChIInChI=1S/C21H27N/c1-2-3-9-15-22-16-14-19-12-7-8-13-20(19)21(22)17-18-10-5-4-6-11-18/h4-8,10-13,17,19-20H,2-3,9,14-16H2,1H3
InChIKeyBTLIPBLWXLJCIJ-UHFFFAOYSA-N
XLogP5.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline
CID 67896962
2-benzylidene-1-methyl-5-nonylpyrrolidin-3-ol
CID 174381616
1-hexyl-4-(3-phenylprop-2-enyl)piperazine
CID 71410335
benzylidene-dichloro-(1,3-dioctylimidazolidin-2-ylidene)ruthenium
CID 169088163
[(E)-octadec-1-enyl]benzene
CID 22722345
3-hydroxy-1-pentylpyrrolidin-2-one
CID 117014185
1-pentyl-3-phenyl-1,4-diazepane-2,5-dione
CID 64883359
N-[(E)-3-phenylprop-2-enyl]-N-(2-pyrrolidin-1-ylethyl)nonanamide
CID 42697019
[2-butyl-5-(3-phenylprop-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 171146691
1-pentyl-2-(2-phenylethenyl)benzimidazole
CID 3761593
3,5-dibenzylidene-1-butylpiperidin-4-one
CID 54431976
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077

Frequently Asked Questions

What is the IUPAC name of 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline?
The IUPAC name of 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline (CID 67897062) is 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline.
What is the SMILES notation for 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline?
The canonical SMILES for 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline is CCCCCN1CCC2C=CC=CC2C1=Cc1ccccc1.
What is the InChIKey of 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline?
The InChIKey is BTLIPBLWXLJCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N/c1-2-3-9-15-22-16-14-19-12-7-8-13-20(19)21(22)17-18-10-5-4-6-11-18/h4-8,10-13,17,19-20H,2-3,9,14-16H2,1H3.
What are the key properties of 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline?
1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline has a molecular weight of 293.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline is sourced from PubChem (CID 67897062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).