2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol

C19H31N3O2 — CID 110450250

IUPAC2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol
SMILESCN1CCC(Oc2ccc3c(c2)C(CN)N(C(C)(C)CO)C3)CC1
InChIInChI=1S/C19H31N3O2/c1-19(2,13-23)22-12-14-4-5-16(10-17(14)18(22)11-20)24-15-6-8-21(3)9-7-15/h4-5,10,15,18,23H,6-9,11-13,20H2,1-3H3
InChIKeyRUUYDPSFNAAZKG-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.75
Rot. Bonds5

About 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol

2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol (PubChem CID 110450250) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol
PubChem CID110450250
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol
SMILESCN1CCC(Oc2ccc3c(c2)C(CN)N(C(C)(C)CO)C3)CC1
InChIInChI=1S/C19H31N3O2/c1-19(2,13-23)22-12-14-4-5-16(10-17(14)18(22)11-20)24-15-6-8-21(3)9-7-15/h4-5,10,15,18,23H,6-9,11-13,20H2,1-3H3
InChIKeyRUUYDPSFNAAZKG-UHFFFAOYSA-N
XLogP1.75
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol (CID 110450250) is 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol is CN1CCC(Oc2ccc3c(c2)C(CN)N(C(C)(C)CO)C3)CC1.
What is the InChIKey of 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol?
The InChIKey is RUUYDPSFNAAZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-19(2,13-23)22-12-14-4-5-16(10-17(14)18(22)11-20)24-15-6-8-21(3)9-7-15/h4-5,10,15,18,23H,6-9,11-13,20H2,1-3H3.
What are the key properties of 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol?
2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol has a molecular weight of 333.48 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-6-(1-methylpiperidin-4-yl)oxy-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 110450250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).