N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine

C21H32N2O — CID 91467584

IUPACN-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)CCOc1nc(CCCC)cc2ccccc12
InChIInChI=1S/C21H32N2O/c1-4-6-10-14-23(3)15-16-24-21-20-13-9-8-11-18(20)17-19(22-21)12-7-5-2/h8-9,11,13,17H,4-7,10,12,14-16H2,1-3H3
InChIKeyDDJSKNUNPFRSHX-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.08
Rot. Bonds11

About N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine

N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine (PubChem CID 91467584) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine
PubChem CID91467584
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC NameN-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)CCOc1nc(CCCC)cc2ccccc12
InChIInChI=1S/C21H32N2O/c1-4-6-10-14-23(3)15-16-24-21-20-13-9-8-11-18(20)17-19(22-21)12-7-5-2/h8-9,11,13,17H,4-7,10,12,14-16H2,1-3H3
InChIKeyDDJSKNUNPFRSHX-UHFFFAOYSA-N
XLogP5.08
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine?
The IUPAC name of N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine (CID 91467584) is N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine.
What is the SMILES notation for N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine?
The canonical SMILES for N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine is CCCCCN(C)CCOc1nc(CCCC)cc2ccccc12.
What is the InChIKey of N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine?
The InChIKey is DDJSKNUNPFRSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-4-6-10-14-23(3)15-16-24-21-20-13-9-8-11-18(20)17-19(22-21)12-7-5-2/h8-9,11,13,17H,4-7,10,12,14-16H2,1-3H3.
What are the key properties of N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine?
N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine has a molecular weight of 328.50 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-butylisoquinolin-1-yl)oxyethyl]-N-methylpentan-1-amine is sourced from PubChem (CID 91467584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).