3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine

C13H20N2O — CID 171983373

IUPAC3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine
SMILESNCCCC1(CN)OCCc2ccccc21
InChIInChI=1S/C13H20N2O/c14-8-3-7-13(10-15)12-5-2-1-4-11(12)6-9-16-13/h1-2,4-5H,3,6-10,14-15H2
InChIKeyUFBWBBJPVGJQCA-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.15
Rot. Bonds4

About 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine

3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine (PubChem CID 171983373) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine
PubChem CID171983373
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine
SMILESNCCCC1(CN)OCCc2ccccc21
InChIInChI=1S/C13H20N2O/c14-8-3-7-13(10-15)12-5-2-1-4-11(12)6-9-16-13/h1-2,4-5H,3,6-10,14-15H2
InChIKeyUFBWBBJPVGJQCA-UHFFFAOYSA-N
XLogP1.15
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine?
The IUPAC name of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine (CID 171983373) is 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine.
What is the SMILES notation for 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine?
The canonical SMILES for 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine is NCCCC1(CN)OCCc2ccccc21.
What is the InChIKey of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine?
The InChIKey is UFBWBBJPVGJQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c14-8-3-7-13(10-15)12-5-2-1-4-11(12)6-9-16-13/h1-2,4-5H,3,6-10,14-15H2.
What are the key properties of 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine?
3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine has a molecular weight of 220.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-3,4-dihydroisochromen-1-yl]propan-1-amine is sourced from PubChem (CID 171983373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).