1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol

C22H29NO — CID 3048804

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol
SMILESCC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H29NO/c1-17(23-15-6-5-10-18-8-3-2-4-9-18)22(24)21-14-13-19-11-7-12-20(19)16-21/h2-4,8-9,13-14,16-17,22-24H,5-7,10-12,15H2,1H3
InChIKeyCOPGRPQWUMVLBD-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.21
Rot. Bonds8

About 1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol

1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol (PubChem CID 3048804) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol
PubChem CID3048804
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol
SMILESCC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H29NO/c1-17(23-15-6-5-10-18-8-3-2-4-9-18)22(24)21-14-13-19-11-7-12-20(19)16-21/h2-4,8-9,13-14,16-17,22-24H,5-7,10-12,15H2,1H3
InChIKeyCOPGRPQWUMVLBD-UHFFFAOYSA-N
XLogP4.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.21
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-(4-phenylbutylamino)propan-1-ol?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol (CID 3048804) is 1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol is CC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol?
The InChIKey is COPGRPQWUMVLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-17(23-15-6-5-10-18-8-3-2-4-9-18)22(24)21-14-13-19-11-7-12-20(19)16-21/h2-4,8-9,13-14,16-17,22-24H,5-7,10-12,15H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol?
1-(2,3-dihydro-1H-inden-5-yl)-2-(4-phenylbutylamino)propan-1-ol has a molecular weight of 323.48 g/mol, XLogP of 4.21, 8 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-(4-phenylbutylamino)propan-1-ol is sourced from PubChem (CID 3048804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).