5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one

C21H33NO2 — CID 67940588

IUPAC5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one
SMILESCCCCCCC(CC)NCCCOc1ccc2c(c1)CCC2=O
InChIInChI=1S/C21H33NO2/c1-3-5-6-7-9-18(4-2)22-14-8-15-24-19-11-12-20-17(16-19)10-13-21(20)23/h11-12,16,18,22H,3-10,13-15H2,1-2H3
InChIKeyCTLJBKOQYFAPTC-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.92
Rot. Bonds12

About 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one

5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one (PubChem CID 67940588) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one
PubChem CID67940588
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one
SMILESCCCCCCC(CC)NCCCOc1ccc2c(c1)CCC2=O
InChIInChI=1S/C21H33NO2/c1-3-5-6-7-9-18(4-2)22-14-8-15-24-19-11-12-20-17(16-19)10-13-21(20)23/h11-12,16,18,22H,3-10,13-15H2,1-2H3
InChIKeyCTLJBKOQYFAPTC-UHFFFAOYSA-N
XLogP4.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-pentoxy-2,3-dihydroinden-1-one
CID 104986088
6-hexadecoxy-3,4-dihydro-2H-naphthalen-1-one
CID 71387522
5-(2-methylpentoxy)-2,3-dihydroinden-1-one
CID 107684058
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
5-pent-4-enoxy-2,3-dihydroinden-1-one
CID 104986130
5-(3-phenylpropoxy)-2,3-dihydroinden-1-one
CID 104986122
5-(ethoxymethoxy)-2,3-dihydroinden-1-one
CID 104986117
N-(3-methoxypropyl)-2-[(1-oxo-2,3-dihydroinden-5-yl)oxy]acetamide
CID 104986087
N-tridecylpentadecan-3-amine
CID 88820168
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
5-octyl-2,3-dihydroinden-1-one
CID 67248522
5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249

Frequently Asked Questions

What is the IUPAC name of 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one (CID 67940588) is 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one is CCCCCCC(CC)NCCCOc1ccc2c(c1)CCC2=O.
What is the InChIKey of 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one?
The InChIKey is CTLJBKOQYFAPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-3-5-6-7-9-18(4-2)22-14-8-15-24-19-11-12-20-17(16-19)10-13-21(20)23/h11-12,16,18,22H,3-10,13-15H2,1-2H3.
What are the key properties of 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one?
5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one has a molecular weight of 331.50 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(nonan-3-ylamino)propoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 67940588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).