N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine

C17H25N3 — CID 62286338

IUPACN-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine
SMILESCCCCN(CC)c1nc(CNC)cc2ccccc12
InChIInChI=1S/C17H25N3/c1-4-6-11-20(5-2)17-16-10-8-7-9-14(16)12-15(19-17)13-18-3/h7-10,12,18H,4-6,11,13H2,1-3H3
InChIKeySWLKEKUQMIMLKA-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.58
Rot. Bonds7

About N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine

N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine (PubChem CID 62286338) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine
PubChem CID62286338
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine
SMILESCCCCN(CC)c1nc(CNC)cc2ccccc12
InChIInChI=1S/C17H25N3/c1-4-6-11-20(5-2)17-16-10-8-7-9-14(16)12-15(19-17)13-18-3/h7-10,12,18H,4-6,11,13H2,1-3H3
InChIKeySWLKEKUQMIMLKA-UHFFFAOYSA-N
XLogP3.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine?
The IUPAC name of N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine (CID 62286338) is N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine.
What is the SMILES notation for N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine?
The canonical SMILES for N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine is CCCCN(CC)c1nc(CNC)cc2ccccc12.
What is the InChIKey of N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine?
The InChIKey is SWLKEKUQMIMLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-4-6-11-20(5-2)17-16-10-8-7-9-14(16)12-15(19-17)13-18-3/h7-10,12,18H,4-6,11,13H2,1-3H3.
What are the key properties of N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine?
N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine has a molecular weight of 271.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-3-(methylaminomethyl)isoquinolin-1-amine is sourced from PubChem (CID 62286338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).