3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine

C16H20N2O2 — CID 102713794

IUPAC3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine
SMILESCc1cc2c(OCC3CCCCO3)ccc(N)c2cn1
InChIInChI=1S/C16H20N2O2/c1-11-8-13-14(9-18-11)15(17)5-6-16(13)20-10-12-4-2-3-7-19-12/h5-6,8-9,12H,2-4,7,10,17H2,1H3
InChIKeyHZTZWRPGAQCFMB-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.07
Rot. Bonds3

About 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine

3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine (PubChem CID 102713794) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine.

Molecular Properties

Compound Name3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine
PubChem CID102713794
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine
SMILESCc1cc2c(OCC3CCCCO3)ccc(N)c2cn1
InChIInChI=1S/C16H20N2O2/c1-11-8-13-14(9-18-11)15(17)5-6-16(13)20-10-12-4-2-3-7-19-12/h5-6,8-9,12H,2-4,7,10,17H2,1H3
InChIKeyHZTZWRPGAQCFMB-UHFFFAOYSA-N
XLogP3.07
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-methyl-1-[6-methyl-4-(oxan-2-ylmethoxy)-3-pyridinyl]methanamine
CID 81255345
2-methyl-N-[[6-methyl-4-(oxan-2-ylmethoxy)-3-pyridinyl]methyl]propan-2-amine
CID 81255068
4-chloro-2-(oxan-2-ylmethoxy)aniline
CID 62306028
5-fluoro-2-[[(2R)-oxan-2-yl]methoxy]aniline
CID 26189643
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
ethyl 3-amino-4-(oxan-2-ylmethoxy)benzoate
CID 61307033
N-[[6-methyl-4-(oxolan-2-ylmethoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 81253535
5-(4,4-dimethylcyclohexyl)oxy-3-methylisoquinolin-8-amine
CID 102713907
6-(oxan-2-ylmethoxy)pyridine-2,3-diamine
CID 79827597
5-fluoro-2-[[(2R)-oxolan-2-yl]methoxy]aniline
CID 40822784
5-(2-butoxyethoxy)-3-methylisoquinolin-8-amine
CID 102713811
3-chloro-2-[[(2S)-oxan-2-yl]methoxy]aniline
CID 26189169

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine?
The IUPAC name of 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine (CID 102713794) is 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine.
What is the SMILES notation for 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine?
The canonical SMILES for 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine is Cc1cc2c(OCC3CCCCO3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine?
The InChIKey is HZTZWRPGAQCFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-8-13-14(9-18-11)15(17)5-6-16(13)20-10-12-4-2-3-7-19-12/h5-6,8-9,12H,2-4,7,10,17H2,1H3.
What are the key properties of 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine?
3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine has a molecular weight of 272.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(oxan-2-ylmethoxy)isoquinolin-8-amine is sourced from PubChem (CID 102713794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).