2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal

C13H17NO2 — CID 79125300

IUPAC2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal
SMILESCC(O)(C=O)C1(CN)Cc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-12(16,9-15)13(8-14)6-10-4-2-3-5-11(10)7-13/h2-5,9,16H,6-8,14H2,1H3
InChIKeyQPNHZMFWJYMEOU-UHFFFAOYSA-N
MW219.28 g/mol
LogP0.68
Rot. Bonds3

About 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal

2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal (PubChem CID 79125300) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal.

Molecular Properties

Compound Name2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal
PubChem CID79125300
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal
SMILESCC(O)(C=O)C1(CN)Cc2ccccc2C1
InChIInChI=1S/C13H17NO2/c1-12(16,9-15)13(8-14)6-10-4-2-3-5-11(10)7-13/h2-5,9,16H,6-8,14H2,1H3
InChIKeyQPNHZMFWJYMEOU-UHFFFAOYSA-N
XLogP0.68
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal?
The IUPAC name of 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal (CID 79125300) is 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal.
What is the SMILES notation for 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal?
The canonical SMILES for 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal is CC(O)(C=O)C1(CN)Cc2ccccc2C1.
What is the InChIKey of 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal?
The InChIKey is QPNHZMFWJYMEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-12(16,9-15)13(8-14)6-10-4-2-3-5-11(10)7-13/h2-5,9,16H,6-8,14H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal?
2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal has a molecular weight of 219.28 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-1,3-dihydroinden-2-yl]-2-hydroxypropanal is sourced from PubChem (CID 79125300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).