7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C21H27NO — CID 155548394

IUPAC7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESOC1CC(NCCCCc2ccccc2)CCc2ccccc21
InChIInChI=1S/C21H27NO/c23-21-16-19(14-13-18-11-4-5-12-20(18)21)22-15-7-6-10-17-8-2-1-3-9-17/h1-5,8-9,11-12,19,21-23H,6-7,10,13-16H2
InChIKeyDATRPKNWOXENRL-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.04
Rot. Bonds6

About 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 155548394) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID155548394
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESOC1CC(NCCCCc2ccccc2)CCc2ccccc21
InChIInChI=1S/C21H27NO/c23-21-16-19(14-13-18-11-4-5-12-20(18)21)22-15-7-6-10-17-8-2-1-3-9-17/h1-5,8-9,11-12,19,21-23H,6-7,10,13-16H2
InChIKeyDATRPKNWOXENRL-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.04
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 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 155548394) is 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is OC1CC(NCCCCc2ccccc2)CCc2ccccc21.
What is the InChIKey of 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is DATRPKNWOXENRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c23-21-16-19(14-13-18-11-4-5-12-20(18)21)22-15-7-6-10-17-8-2-1-3-9-17/h1-5,8-9,11-12,19,21-23H,6-7,10,13-16H2.
What are the key properties of 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 309.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenylbutylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 155548394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).