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

C15H23N — CID 67896962

IUPAC1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline
SMILESC=C1C2C=CC=CC2CCN1CCCCC
InChIInChI=1S/C15H23N/c1-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13(16)2/h5-6,8-9,14-15H,2-4,7,10-12H2,1H3
InChIKeyVRRJJTKMWOLNDH-UHFFFAOYSA-N
MW217.36 g/mol
LogP3.75
Rot. Bonds4

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

1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline (PubChem CID 67896962) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline
PubChem CID67896962
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline
SMILESC=C1C2C=CC=CC2CCN1CCCCC
InChIInChI=1S/C15H23N/c1-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13(16)2/h5-6,8-9,14-15H,2-4,7,10-12H2,1H3
InChIKeyVRRJJTKMWOLNDH-UHFFFAOYSA-N
XLogP3.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline?
The IUPAC name of 1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline (CID 67896962) is 1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline.
What is the SMILES notation for 1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline?
The canonical SMILES for 1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline is C=C1C2C=CC=CC2CCN1CCCCC.
What is the InChIKey of 1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline?
The InChIKey is VRRJJTKMWOLNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N/c1-3-4-7-11-16-12-10-14-8-5-6-9-15(14)13(16)2/h5-6,8-9,14-15H,2-4,7,10-12H2,1H3.
What are the key properties of 1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline?
1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline has a molecular weight of 217.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylidene-2-pentyl-3,4,4a,8a-tetrahydroisoquinoline is sourced from PubChem (CID 67896962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).