3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal

C14H19NO3 — CID 79124689

IUPAC3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal
SMILESCC(O)(CC=O)C1(CN)COc2ccccc2C1
InChIInChI=1S/C14H19NO3/c1-13(17,6-7-16)14(9-15)8-11-4-2-3-5-12(11)18-10-14/h2-5,7,17H,6,8-10,15H2,1H3
InChIKeyKKNRQNFIDJGYSD-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.91
Rot. Bonds4

About 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal

3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal (PubChem CID 79124689) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal.

Molecular Properties

Compound Name3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal
PubChem CID79124689
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal
SMILESCC(O)(CC=O)C1(CN)COc2ccccc2C1
InChIInChI=1S/C14H19NO3/c1-13(17,6-7-16)14(9-15)8-11-4-2-3-5-12(11)18-10-14/h2-5,7,17H,6,8-10,15H2,1H3
InChIKeyKKNRQNFIDJGYSD-UHFFFAOYSA-N
XLogP0.91
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal?
The IUPAC name of 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal (CID 79124689) is 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal.
What is the SMILES notation for 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal?
The canonical SMILES for 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal is CC(O)(CC=O)C1(CN)COc2ccccc2C1.
What is the InChIKey of 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal?
The InChIKey is KKNRQNFIDJGYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-13(17,6-7-16)14(9-15)8-11-4-2-3-5-12(11)18-10-14/h2-5,7,17H,6,8-10,15H2,1H3.
What are the key properties of 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal?
3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal has a molecular weight of 249.31 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-2,4-dihydrochromen-3-yl]-3-hydroxybutanal is sourced from PubChem (CID 79124689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).