7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol

C20H25NO2 — CID 155511876

IUPAC7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol
SMILESOC1c2ccccc2CCC(NCCCc2ccccc2)C1O
InChIInChI=1S/C20H25NO2/c22-19-17-11-5-4-10-16(17)12-13-18(20(19)23)21-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,18-23H,6,9,12-14H2
InChIKeyJUAZZRRYMHLYAE-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.62
Rot. Bonds5

About 7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol

7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol (PubChem CID 155511876) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol.

Molecular Properties

Compound Name7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol
PubChem CID155511876
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol
SMILESOC1c2ccccc2CCC(NCCCc2ccccc2)C1O
InChIInChI=1S/C20H25NO2/c22-19-17-11-5-4-10-16(17)12-13-18(20(19)23)21-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,18-23H,6,9,12-14H2
InChIKeyJUAZZRRYMHLYAE-UHFFFAOYSA-N
XLogP2.62
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol?
The IUPAC name of 7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol (CID 155511876) is 7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol.
What is the SMILES notation for 7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol?
The canonical SMILES for 7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol is OC1c2ccccc2CCC(NCCCc2ccccc2)C1O.
What is the InChIKey of 7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol?
The InChIKey is JUAZZRRYMHLYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c22-19-17-11-5-4-10-16(17)12-13-18(20(19)23)21-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11,18-23H,6,9,12-14H2.
What are the key properties of 7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol?
7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol has a molecular weight of 311.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-phenylpropylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5,6-diol is sourced from PubChem (CID 155511876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).