3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one

C14H15NO — CID 123897311

IUPAC3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one
SMILESC#CCN(CC)C1CC(=O)c2ccccc21
InChIInChI=1S/C14H15NO/c1-3-9-15(4-2)13-10-14(16)12-8-6-5-7-11(12)13/h1,5-8,13H,4,9-10H2,2H3
InChIKeyWXRSUDWIUIBYDT-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.27
Rot. Bonds3

About 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one

3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one (PubChem CID 123897311) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one
PubChem CID123897311
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one
SMILESC#CCN(CC)C1CC(=O)c2ccccc21
InChIInChI=1S/C14H15NO/c1-3-9-15(4-2)13-10-14(16)12-8-6-5-7-11(12)13/h1,5-8,13H,4,9-10H2,2H3
InChIKeyWXRSUDWIUIBYDT-UHFFFAOYSA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one?
The IUPAC name of 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one (CID 123897311) is 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one is C#CCN(CC)C1CC(=O)c2ccccc21.
What is the InChIKey of 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one?
The InChIKey is WXRSUDWIUIBYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-3-9-15(4-2)13-10-14(16)12-8-6-5-7-11(12)13/h1,5-8,13H,4,9-10H2,2H3.
What are the key properties of 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one?
3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one has a molecular weight of 213.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(prop-2-ynyl)amino]-2,3-dihydroinden-1-one is sourced from PubChem (CID 123897311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).