N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine

C16H20N2O2 — CID 65352590

IUPACN-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine
SMILESCCNC(c1cccc2cnccc12)C1COCCO1
InChIInChI=1S/C16H20N2O2/c1-2-18-16(15-11-19-8-9-20-15)14-5-3-4-12-10-17-7-6-13(12)14/h3-7,10,15-16,18H,2,8-9,11H2,1H3
InChIKeyUTCLPDOADBQFTH-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.30
Rot. Bonds4

About N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine

N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine (PubChem CID 65352590) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine
PubChem CID65352590
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine
SMILESCCNC(c1cccc2cnccc12)C1COCCO1
InChIInChI=1S/C16H20N2O2/c1-2-18-16(15-11-19-8-9-20-15)14-5-3-4-12-10-17-7-6-13(12)14/h3-7,10,15-16,18H,2,8-9,11H2,1H3
InChIKeyUTCLPDOADBQFTH-UHFFFAOYSA-N
XLogP2.30
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dioxan-2-yl(isoquinolin-5-yl)methanol
CID 65350917
1,4-dioxan-2-yl(isoquinolin-5-yl)methanamine
CID 65352259
N-[(2,2-dimethylcyclopropyl)-isoquinolin-5-ylmethyl]ethanamine
CID 107004399
[1,4-dioxan-2-yl(naphthalen-1-yl)methyl]hydrazine
CID 105301200
[isoquinolin-5-yl(oxolan-3-yl)methyl]hydrazine
CID 105229453
[isoquinolin-5-yl(oxolan-2-yl)methyl]hydrazine
CID 105229147
N-[isoquinolin-5-yl-(4-methylthiomorpholin-3-yl)methyl]ethanamine
CID 106445253
N-[1,4-dioxan-2-yl(quinolin-7-yl)methyl]ethanamine
CID 114286912
N-[isoquinolin-5-yl(pyridazin-4-yl)methyl]ethanamine
CID 105143467
N-[isoquinolin-8-yl(1,4-oxathian-2-yl)methyl]propan-1-amine
CID 103143700
N-[(4-methylmorpholin-2-yl)-naphthalen-1-ylmethyl]ethanamine
CID 79095140
N-[isoquinolin-5-yl-(1-methylcyclohexyl)methyl]ethanamine
CID 106830050

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine?
The IUPAC name of N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine (CID 65352590) is N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine?
The canonical SMILES for N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine is CCNC(c1cccc2cnccc12)C1COCCO1.
What is the InChIKey of N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine?
The InChIKey is UTCLPDOADBQFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-18-16(15-11-19-8-9-20-15)14-5-3-4-12-10-17-7-6-13(12)14/h3-7,10,15-16,18H,2,8-9,11H2,1H3.
What are the key properties of N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine?
N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine has a molecular weight of 272.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxan-2-yl(isoquinolin-5-yl)methyl]ethanamine is sourced from PubChem (CID 65352590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).