3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol

C13H20N2O2 — CID 82581564

IUPAC3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
SMILESNCc1cccc2c1CN(CC(O)CO)CC2
InChIInChI=1S/C13H20N2O2/c14-6-11-3-1-2-10-4-5-15(8-13(10)11)7-12(17)9-16/h1-3,12,16-17H,4-9,14H2
InChIKeyUMMFPDUJVXPMOH-UHFFFAOYSA-N
MW236.31 g/mol
LogP-0.14
Rot. Bonds4

About 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol

3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol (PubChem CID 82581564) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
PubChem CID82581564
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
SMILESNCc1cccc2c1CN(CC(O)CO)CC2
InChIInChI=1S/C13H20N2O2/c14-6-11-3-1-2-10-4-5-15(8-13(10)11)7-12(17)9-16/h1-3,12,16-17H,4-9,14H2
InChIKeyUMMFPDUJVXPMOH-UHFFFAOYSA-N
XLogP-0.14
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol with MolForge

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Related Compounds

3-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,2-diol
CID 110457226
1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111427564
2-(2,3-dihydroxypropyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 82582338
(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)methanamine
CID 82581532
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-(2,3-dihydroxypropyl)pyrrolidin-3-one
CID 67368319
3-[7-(dimethylamino)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol
CID 110456958
1-(2-ethyl-3,4-dihydro-1H-isoquinolin-8-yl)propan-2-one
CID 84785583
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol
CID 45200143
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
(2S)-1-[(2,3-dichlorophenyl)methylamino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 38054750

Frequently Asked Questions

What is the IUPAC name of 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
The IUPAC name of 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol (CID 82581564) is 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol.
What is the SMILES notation for 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
The canonical SMILES for 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol is NCc1cccc2c1CN(CC(O)CO)CC2.
What is the InChIKey of 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
The InChIKey is UMMFPDUJVXPMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-6-11-3-1-2-10-4-5-15(8-13(10)11)7-12(17)9-16/h1-3,12,16-17H,4-9,14H2.
What are the key properties of 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol?
3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol has a molecular weight of 236.31 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-diol is sourced from PubChem (CID 82581564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).