4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine

C17H28N2 — CID 70500031

IUPAC4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine
SMILESC=CCN1CC2=C(N)C=CCC2C(CCCCC)C1
InChIInChI=1S/C17H28N2/c1-3-5-6-8-14-12-19(11-4-2)13-16-15(14)9-7-10-17(16)18/h4,7,10,14-15H,2-3,5-6,8-9,11-13,18H2,1H3
InChIKeyZFPIYDXKPFBWTL-UHFFFAOYSA-N
MW260.43 g/mol
LogP3.47
Rot. Bonds6

About 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine

4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine (PubChem CID 70500031) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine
PubChem CID70500031
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine
SMILESC=CCN1CC2=C(N)C=CCC2C(CCCCC)C1
InChIInChI=1S/C17H28N2/c1-3-5-6-8-14-12-19(11-4-2)13-16-15(14)9-7-10-17(16)18/h4,7,10,14-15H,2-3,5-6,8-9,11-13,18H2,1H3
InChIKeyZFPIYDXKPFBWTL-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine?
The IUPAC name of 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine (CID 70500031) is 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine?
The canonical SMILES for 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine is C=CCN1CC2=C(N)C=CCC2C(CCCCC)C1.
What is the InChIKey of 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine?
The InChIKey is ZFPIYDXKPFBWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-3-5-6-8-14-12-19(11-4-2)13-16-15(14)9-7-10-17(16)18/h4,7,10,14-15H,2-3,5-6,8-9,11-13,18H2,1H3.
What are the key properties of 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine?
4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine has a molecular weight of 260.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-2-prop-2-enyl-3,4,4a,5-tetrahydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 70500031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).