N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine

C16H20N2O — CID 112702944

IUPACN-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine
SMILESc1ccc2c(CNCC3CCOCC3)cncc2c1
InChIInChI=1S/C16H20N2O/c1-2-4-16-14(3-1)10-18-12-15(16)11-17-9-13-5-7-19-8-6-13/h1-4,10,12-13,17H,5-9,11H2
InChIKeyOLUCRBFEPHLAEC-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.75
Rot. Bonds4

About N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine

N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine (PubChem CID 112702944) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine
PubChem CID112702944
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC NameN-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine
SMILESc1ccc2c(CNCC3CCOCC3)cncc2c1
InChIInChI=1S/C16H20N2O/c1-2-4-16-14(3-1)10-18-12-15(16)11-17-9-13-5-7-19-8-6-13/h1-4,10,12-13,17H,5-9,11H2
InChIKeyOLUCRBFEPHLAEC-UHFFFAOYSA-N
XLogP2.75
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(isoquinolin-4-ylmethylamino)methyl]cyclohexan-1-ol
CID 103823537
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
1-(1,4-dimethylpiperazin-2-yl)-N-(isoquinolin-4-ylmethyl)methanamine
CID 115748426
N-(isoquinolin-4-ylmethyl)-2-(oxan-2-yl)ethanamine
CID 103992913
1-cyclobutyl-N-(naphthalen-1-ylmethyl)methanamine
CID 43298553
N-(naphthalen-2-ylmethyl)-1-(oxan-4-yl)methanamine
CID 62351212
4-[(isoquinolin-4-ylmethylamino)methyl]phenol
CID 115748371
3-fluoro-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748569
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
1-(oxolan-3-yl)-N-(quinolin-4-ylmethyl)methanamine
CID 63852262
3-butoxy-N-(isoquinolin-4-ylmethyl)propan-1-amine
CID 115748161
N-(isoquinolin-5-ylmethyl)-1-(1-methylpyrrolidin-3-yl)methanamine
CID 55118761

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine (CID 112702944) is N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine is c1ccc2c(CNCC3CCOCC3)cncc2c1.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine?
The InChIKey is OLUCRBFEPHLAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-4-16-14(3-1)10-18-12-15(16)11-17-9-13-5-7-19-8-6-13/h1-4,10,12-13,17H,5-9,11H2.
What are the key properties of N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine?
N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine has a molecular weight of 256.35 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-1-(oxan-4-yl)methanamine is sourced from PubChem (CID 112702944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).