3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal

C22H27FN2O — CID 89062912

IUPAC3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal
SMILESCCCN1CCCc2c(CNc3ccc(CCC=O)c(F)c3)cccc21
InChIInChI=1S/C22H27FN2O/c1-2-12-25-13-4-8-20-18(6-3-9-22(20)25)16-24-19-11-10-17(7-5-14-26)21(23)15-19/h3,6,9-11,14-15,24H,2,4-5,7-8,12-13,16H2,1H3
InChIKeyYDXZVMRMHBCMEQ-UHFFFAOYSA-N
MW354.47 g/mol
LogP4.73
Rot. Bonds8

About 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal

3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal (PubChem CID 89062912) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal.

Molecular Properties

Compound Name3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal
PubChem CID89062912
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal
SMILESCCCN1CCCc2c(CNc3ccc(CCC=O)c(F)c3)cccc21
InChIInChI=1S/C22H27FN2O/c1-2-12-25-13-4-8-20-18(6-3-9-22(20)25)16-24-19-11-10-17(7-5-14-26)21(23)15-19/h3,6,9-11,14-15,24H,2,4-5,7-8,12-13,16H2,1H3
InChIKeyYDXZVMRMHBCMEQ-UHFFFAOYSA-N
XLogP4.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal?
The IUPAC name of 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal (CID 89062912) is 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal.
What is the SMILES notation for 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal?
The canonical SMILES for 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal is CCCN1CCCc2c(CNc3ccc(CCC=O)c(F)c3)cccc21.
What is the InChIKey of 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal?
The InChIKey is YDXZVMRMHBCMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-2-12-25-13-4-8-20-18(6-3-9-22(20)25)16-24-19-11-10-17(7-5-14-26)21(23)15-19/h3,6,9-11,14-15,24H,2,4-5,7-8,12-13,16H2,1H3.
What are the key properties of 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal?
3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal has a molecular weight of 354.47 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-5-yl)methylamino]phenyl]propanal is sourced from PubChem (CID 89062912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).