2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine

C17H22N2O2 — CID 106777577

IUPAC2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnc(OC2COC2)c2ccccc12
InChIInChI=1S/C17H22N2O2/c1-17(2,3)19-9-12-8-18-16(21-13-10-20-11-13)15-7-5-4-6-14(12)15/h4-8,13,19H,9-11H2,1-3H3
InChIKeyXKBCHOJSOAXWKA-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.90
Rot. Bonds4

About 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine

2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine (PubChem CID 106777577) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine
PubChem CID106777577
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnc(OC2COC2)c2ccccc12
InChIInChI=1S/C17H22N2O2/c1-17(2,3)19-9-12-8-18-16(21-13-10-20-11-13)15-7-5-4-6-14(12)15/h4-8,13,19H,9-11H2,1-3H3
InChIKeyXKBCHOJSOAXWKA-UHFFFAOYSA-N
XLogP2.90
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine (CID 106777577) is 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine is CC(C)(C)NCc1cnc(OC2COC2)c2ccccc12.
What is the InChIKey of 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine?
The InChIKey is XKBCHOJSOAXWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,3)19-9-12-8-18-16(21-13-10-20-11-13)15-7-5-4-6-14(12)15/h4-8,13,19H,9-11H2,1-3H3.
What are the key properties of 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine?
2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine has a molecular weight of 286.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-(oxetan-3-yloxy)isoquinolin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 106777577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).