1-(4-cyclohexylbutyl)isoquinoline

C19H25N — CID 162400552

IUPAC1-(4-cyclohexylbutyl)isoquinoline
SMILESc1ccc2c(CCCCC3CCCCC3)nccc2c1
InChIInChI=1S/C19H25N/c1-2-8-16(9-3-1)10-4-7-13-19-18-12-6-5-11-17(18)14-15-20-19/h5-6,11-12,14-16H,1-4,7-10,13H2
InChIKeyBTVKYMMGIZZSSB-UHFFFAOYSA-N
MW267.42 g/mol
LogP5.53
Rot. Bonds5

About 1-(4-cyclohexylbutyl)isoquinoline

1-(4-cyclohexylbutyl)isoquinoline (PubChem CID 162400552) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-(4-cyclohexylbutyl)isoquinoline.

Molecular Properties

Compound Name1-(4-cyclohexylbutyl)isoquinoline
PubChem CID162400552
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name1-(4-cyclohexylbutyl)isoquinoline
SMILESc1ccc2c(CCCCC3CCCCC3)nccc2c1
InChIInChI=1S/C19H25N/c1-2-8-16(9-3-1)10-4-7-13-19-18-12-6-5-11-17(18)14-15-20-19/h5-6,11-12,14-16H,1-4,7-10,13H2
InChIKeyBTVKYMMGIZZSSB-UHFFFAOYSA-N
XLogP5.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.42
LogP ≤ 55.53
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-(4-cyclohexylbutyl)isoquinoline?
The IUPAC name of 1-(4-cyclohexylbutyl)isoquinoline (CID 162400552) is 1-(4-cyclohexylbutyl)isoquinoline.
What is the SMILES notation for 1-(4-cyclohexylbutyl)isoquinoline?
The canonical SMILES for 1-(4-cyclohexylbutyl)isoquinoline is c1ccc2c(CCCCC3CCCCC3)nccc2c1.
What is the InChIKey of 1-(4-cyclohexylbutyl)isoquinoline?
The InChIKey is BTVKYMMGIZZSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N/c1-2-8-16(9-3-1)10-4-7-13-19-18-12-6-5-11-17(18)14-15-20-19/h5-6,11-12,14-16H,1-4,7-10,13H2.
What are the key properties of 1-(4-cyclohexylbutyl)isoquinoline?
1-(4-cyclohexylbutyl)isoquinoline has a molecular weight of 267.42 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutyl)isoquinoline is sourced from PubChem (CID 162400552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).