2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline

C23H29N — CID 10591741

IUPAC2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCC1CCCc3ccccc31)C2
InChIInChI=1S/C23H29N/c1-2-11-22-18-24(17-15-19(22)8-1)16-6-5-10-21-13-7-12-20-9-3-4-14-23(20)21/h1-4,8-9,11,14,21H,5-7,10,12-13,15-18H2
InChIKeyQRDDRHWSJZZLEF-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.34
Rot. Bonds5

About 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline

2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 10591741) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline
PubChem CID10591741
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCC1CCCc3ccccc31)C2
InChIInChI=1S/C23H29N/c1-2-11-22-18-24(17-15-19(22)8-1)16-6-5-10-21-13-7-12-20-9-3-4-14-23(20)21/h1-4,8-9,11,14,21H,5-7,10,12-13,15-18H2
InChIKeyQRDDRHWSJZZLEF-UHFFFAOYSA-N
XLogP5.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.34
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 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline (CID 10591741) is 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(CCCCC1CCCc3ccccc31)C2.
What is the InChIKey of 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is QRDDRHWSJZZLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N/c1-2-11-22-18-24(17-15-19(22)8-1)16-6-5-10-21-13-7-12-20-9-3-4-14-23(20)21/h1-4,8-9,11,14,21H,5-7,10,12-13,15-18H2.
What are the key properties of 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline?
2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 319.49 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)butyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10591741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).