2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol

C20H34N2O2 — CID 46194741

IUPAC2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc2c(c1)CN(CC(N)(CO)CO)C2
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-17-9-10-18-12-22(13-19(18)11-17)14-20(21,15-23)16-24/h9-11,23-24H,2-8,12-16,21H2,1H3
InChIKeyAUXWMFJLNPCFSQ-UHFFFAOYSA-N
MW334.50 g/mol
LogP2.59
Rot. Bonds11

About 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol

2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol (PubChem CID 46194741) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol
PubChem CID46194741
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol
SMILESCCCCCCCCc1ccc2c(c1)CN(CC(N)(CO)CO)C2
InChIInChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-17-9-10-18-12-22(13-19(18)11-17)14-20(21,15-23)16-24/h9-11,23-24H,2-8,12-16,21H2,1H3
InChIKeyAUXWMFJLNPCFSQ-UHFFFAOYSA-N
XLogP2.59
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol (CID 46194741) is 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol is CCCCCCCCc1ccc2c(c1)CN(CC(N)(CO)CO)C2.
What is the InChIKey of 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol?
The InChIKey is AUXWMFJLNPCFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-2-3-4-5-6-7-8-17-9-10-18-12-22(13-19(18)11-17)14-20(21,15-23)16-24/h9-11,23-24H,2-8,12-16,21H2,1H3.
What are the key properties of 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol?
2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol has a molecular weight of 334.50 g/mol, XLogP of 2.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(5-octyl-1,3-dihydroisoindol-2-yl)methyl]propane-1,3-diol is sourced from PubChem (CID 46194741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).