2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol

C14H18N2O2 — CID 104553842

IUPAC2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol
SMILESCC(CO)N(C)c1nc(CO)cc2ccccc12
InChIInChI=1S/C14H18N2O2/c1-10(8-17)16(2)14-13-6-4-3-5-11(13)7-12(9-18)15-14/h3-7,10,17-18H,8-9H2,1-2H3
InChIKeyVSBUJVVLHSIPNG-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.54
Rot. Bonds4

About 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol

2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol (PubChem CID 104553842) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol
PubChem CID104553842
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol
SMILESCC(CO)N(C)c1nc(CO)cc2ccccc12
InChIInChI=1S/C14H18N2O2/c1-10(8-17)16(2)14-13-6-4-3-5-11(13)7-12(9-18)15-14/h3-7,10,17-18H,8-9H2,1-2H3
InChIKeyVSBUJVVLHSIPNG-UHFFFAOYSA-N
XLogP1.54
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-hydroxypropan-2-yl(methyl)amino]isoquinoline-3-carboxylic acid
CID 113426057
[1-[cyclopropyl(methyl)amino]isoquinolin-3-yl]methanol
CID 61256655
3-(aminomethyl)-N-methyl-N-propan-2-ylisoquinolin-1-amine
CID 62299999
[1-[ethyl(propyl)amino]isoquinolin-3-yl]methanol
CID 61255400
N-butan-2-yl-N-methyl-3-[(propan-2-ylamino)methyl]isoquinolin-1-amine
CID 62279501
[1-[3-(dimethylamino)propyl-methylamino]isoquinolin-3-yl]methanol
CID 63699924
2-[[3-(hydroxymethyl)isoquinolin-1-yl]-propylamino]ethanol
CID 61425106
2-[(2-hydrazinylquinazolin-4-yl)-methylamino]propan-1-ol
CID 104557153
N-methyl-3-(methylaminomethyl)-N-(1-methylsulfanylpropan-2-yl)isoquinolin-1-amine
CID 115987716
3-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)isoquinolin-1-amine
CID 61255781
2-[[3-(aminomethyl)quinolin-2-yl]-methylamino]propan-1-ol
CID 113425934
N-(1-cyclopropylethyl)-3-(ethylaminomethyl)-N-methylisoquinolin-1-amine
CID 62283095

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol?
The IUPAC name of 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol (CID 104553842) is 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol?
The canonical SMILES for 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol is CC(CO)N(C)c1nc(CO)cc2ccccc12.
What is the InChIKey of 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol?
The InChIKey is VSBUJVVLHSIPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(8-17)16(2)14-13-6-4-3-5-11(13)7-12(9-18)15-14/h3-7,10,17-18H,8-9H2,1-2H3.
What are the key properties of 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol?
2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol has a molecular weight of 246.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(hydroxymethyl)isoquinolin-1-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 104553842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).