3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline

C25H35FN2O — CID 70883523

IUPAC3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2ccc3c(c2C)N(CCOC(C)C)CCC3)cc1F
InChIInChI=1S/C25H35FN2O/c1-5-7-20-11-12-23(16-24(20)26)27-17-22-10-9-21-8-6-13-28(25(21)19(22)4)14-15-29-18(2)3/h9-12,16,18,27H,5-8,13-15,17H2,1-4H3
InChIKeyZYYXVIYZAGRGCA-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.88
Rot. Bonds9

About 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline

3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline (PubChem CID 70883523) has the molecular formula C25H35FN2O and a molecular weight of 398.57 g/mol. Its IUPAC name is 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline.

Molecular Properties

Compound Name3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline
PubChem CID70883523
Molecular FormulaC25H35FN2O
Molecular Weight398.57 g/mol
Exact Mass398.27
IUPAC Name3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline
SMILESCCCc1ccc(NCc2ccc3c(c2C)N(CCOC(C)C)CCC3)cc1F
InChIInChI=1S/C25H35FN2O/c1-5-7-20-11-12-23(16-24(20)26)27-17-22-10-9-21-8-6-13-28(25(21)19(22)4)14-15-29-18(2)3/h9-12,16,18,27H,5-8,13-15,17H2,1-4H3
InChIKeyZYYXVIYZAGRGCA-UHFFFAOYSA-N
XLogP5.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline?
The IUPAC name of 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline (CID 70883523) is 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline.
What is the SMILES notation for 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline?
The canonical SMILES for 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline is CCCc1ccc(NCc2ccc3c(c2C)N(CCOC(C)C)CCC3)cc1F.
What is the InChIKey of 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline?
The InChIKey is ZYYXVIYZAGRGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN2O/c1-5-7-20-11-12-23(16-24(20)26)27-17-22-10-9-21-8-6-13-28(25(21)19(22)4)14-15-29-18(2)3/h9-12,16,18,27H,5-8,13-15,17H2,1-4H3.
What are the key properties of 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline?
3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline has a molecular weight of 398.57 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[8-methyl-1-(2-propan-2-yloxyethyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]-4-propylaniline is sourced from PubChem (CID 70883523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).