6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

C32H37FN2O — CID 156716327

IUPAC6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)c(C)c1
InChIInChI=1S/C32H37FN2O/c1-22-7-13-29(23(2)19-22)31-6-3-5-25-20-26(34)10-14-30(25)32(31)24-8-11-27(12-9-24)36-28-15-18-35(21-28)17-4-16-33/h7-14,19-20,28H,3-6,15-18,21,34H2,1-2H3
InChIKeyRXLSXARXTBLAFW-UHFFFAOYSA-N
MW484.66 g/mol
LogP6.99
Rot. Bonds7

About 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine

6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (PubChem CID 156716327) has the molecular formula C32H37FN2O and a molecular weight of 484.66 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
PubChem CID156716327
Molecular FormulaC32H37FN2O
Molecular Weight484.66 g/mol
Exact Mass484.29
IUPAC Name6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine
SMILESCc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)c(C)c1
InChIInChI=1S/C32H37FN2O/c1-22-7-13-29(23(2)19-22)31-6-3-5-25-20-26(34)10-14-30(25)32(31)24-8-11-27(12-9-24)36-28-15-18-35(21-28)17-4-16-33/h7-14,19-20,28H,3-6,15-18,21,34H2,1-2H3
InChIKeyRXLSXARXTBLAFW-UHFFFAOYSA-N
XLogP6.99
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The IUPAC name of 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine (CID 156716327) is 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The canonical SMILES for 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is Cc1ccc(C2=C(c3ccc(OC4CCN(CCCF)C4)cc3)c3ccc(N)cc3CCC2)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
The InChIKey is RXLSXARXTBLAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O/c1-22-7-13-29(23(2)19-22)31-6-3-5-25-20-26(34)10-14-30(25)32(31)24-8-11-27(12-9-24)36-28-15-18-35(21-28)17-4-16-33/h7-14,19-20,28H,3-6,15-18,21,34H2,1-2H3.
What are the key properties of 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine?
6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine has a molecular weight of 484.66 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-5-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-amine is sourced from PubChem (CID 156716327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).