3-butyl-4-(2-methylprop-2-enyl)isoquinoline

C17H21N — CID 11287888

IUPAC3-butyl-4-(2-methylprop-2-enyl)isoquinoline
SMILESC=C(C)Cc1c(CCCC)ncc2ccccc12
InChIInChI=1S/C17H21N/c1-4-5-10-17-16(11-13(2)3)15-9-7-6-8-14(15)12-18-17/h6-9,12H,2,4-5,10-11H2,1,3H3
InChIKeyQRQKMKINXRGZKC-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.70
Rot. Bonds5

About 3-butyl-4-(2-methylprop-2-enyl)isoquinoline

3-butyl-4-(2-methylprop-2-enyl)isoquinoline (PubChem CID 11287888) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-butyl-4-(2-methylprop-2-enyl)isoquinoline.

Molecular Properties

Compound Name3-butyl-4-(2-methylprop-2-enyl)isoquinoline
PubChem CID11287888
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name3-butyl-4-(2-methylprop-2-enyl)isoquinoline
SMILESC=C(C)Cc1c(CCCC)ncc2ccccc12
InChIInChI=1S/C17H21N/c1-4-5-10-17-16(11-13(2)3)15-9-7-6-8-14(15)12-18-17/h6-9,12H,2,4-5,10-11H2,1,3H3
InChIKeyQRQKMKINXRGZKC-UHFFFAOYSA-N
XLogP4.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(2-methylprop-2-enyl)isoquinoline?
The IUPAC name of 3-butyl-4-(2-methylprop-2-enyl)isoquinoline (CID 11287888) is 3-butyl-4-(2-methylprop-2-enyl)isoquinoline.
What is the SMILES notation for 3-butyl-4-(2-methylprop-2-enyl)isoquinoline?
The canonical SMILES for 3-butyl-4-(2-methylprop-2-enyl)isoquinoline is C=C(C)Cc1c(CCCC)ncc2ccccc12.
What is the InChIKey of 3-butyl-4-(2-methylprop-2-enyl)isoquinoline?
The InChIKey is QRQKMKINXRGZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-4-5-10-17-16(11-13(2)3)15-9-7-6-8-14(15)12-18-17/h6-9,12H,2,4-5,10-11H2,1,3H3.
What are the key properties of 3-butyl-4-(2-methylprop-2-enyl)isoquinoline?
3-butyl-4-(2-methylprop-2-enyl)isoquinoline has a molecular weight of 239.36 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(2-methylprop-2-enyl)isoquinoline is sourced from PubChem (CID 11287888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).