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

C16H20N2O2 — CID 102608007

IUPACN-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cc2ccccc2c(OC2COC2)n1
InChIInChI=1S/C16H20N2O2/c1-11(2)17-8-13-7-12-5-3-4-6-15(12)16(18-13)20-14-9-19-10-14/h3-7,11,14,17H,8-10H2,1-2H3
InChIKeyBCRIEQZVQJQIIT-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.51
Rot. Bonds5

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

N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine (PubChem CID 102608007) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine
PubChem CID102608007
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cc2ccccc2c(OC2COC2)n1
InChIInChI=1S/C16H20N2O2/c1-11(2)17-8-13-7-12-5-3-4-6-15(12)16(18-13)20-14-9-19-10-14/h3-7,11,14,17H,8-10H2,1-2H3
InChIKeyBCRIEQZVQJQIIT-UHFFFAOYSA-N
XLogP2.51
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-[1-(oxan-4-yloxy)isoquinolin-3-yl]methanamine
CID 62288419
1-(1-cyclohexyloxyisoquinolin-3-yl)-N-methylmethanamine
CID 62292060
N-[[2-(oxetan-3-yloxy)quinolin-4-yl]methyl]propan-2-amine
CID 102607873
(1-cyclobutyloxyisoquinolin-3-yl)methanamine
CID 62286989
(1-cyclobutyloxyisoquinolin-3-yl)methanol
CID 62141040
N-butan-2-yl-N-methyl-3-[(propan-2-ylamino)methyl]isoquinolin-1-amine
CID 62279501
(1-cyclohexyloxyisoquinolin-3-yl)methanamine
CID 62290253
[1-(3,5-dimethylcyclohexyl)oxyisoquinolin-3-yl]methanol
CID 64728619
N-[[2-(oxetan-3-yloxy)-6-propan-2-yl-4-pyridinyl]methyl]propan-2-amine
CID 102607974
N-[[5-fluoro-2-(oxetan-3-yloxy)-3-pyridinyl]methyl]propan-2-amine
CID 114035738
N-[(1-propoxyisoquinolin-3-yl)methyl]cyclopropanamine
CID 62292584
2-methyl-N-[(1-propoxyisoquinolin-3-yl)methyl]propan-1-amine
CID 62290073

Frequently Asked Questions

What is the IUPAC name of N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine (CID 102608007) is N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine is CC(C)NCc1cc2ccccc2c(OC2COC2)n1.
What is the InChIKey of N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine?
The InChIKey is BCRIEQZVQJQIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)17-8-13-7-12-5-3-4-6-15(12)16(18-13)20-14-9-19-10-14/h3-7,11,14,17H,8-10H2,1-2H3.
What are the key properties of N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine?
N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine has a molecular weight of 272.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(oxetan-3-yloxy)isoquinolin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 102608007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).