1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol

C20H33NO — CID 3048805

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol
SMILESCCCCCCCCNC(C)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H33NO/c1-3-4-5-6-7-8-14-21-16(2)20(22)19-13-12-17-10-9-11-18(17)15-19/h12-13,15-16,20-22H,3-11,14H2,1-2H3
InChIKeyQZDZPMWEBMNDJF-UHFFFAOYSA-N
MW303.49 g/mol
LogP4.55
Rot. Bonds10

About 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol

1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol (PubChem CID 3048805) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol
PubChem CID3048805
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol
SMILESCCCCCCCCNC(C)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C20H33NO/c1-3-4-5-6-7-8-14-21-16(2)20(22)19-13-12-17-10-9-11-18(17)15-19/h12-13,15-16,20-22H,3-11,14H2,1-2H3
InChIKeyQZDZPMWEBMNDJF-UHFFFAOYSA-N
XLogP4.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.49
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol (CID 3048805) is 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol is CCCCCCCCNC(C)C(O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol?
The InChIKey is QZDZPMWEBMNDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO/c1-3-4-5-6-7-8-14-21-16(2)20(22)19-13-12-17-10-9-11-18(17)15-19/h12-13,15-16,20-22H,3-11,14H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol?
1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol has a molecular weight of 303.49 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-(octylamino)propan-1-ol is sourced from PubChem (CID 3048805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).