3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline

C20H20FN3 — CID 177268829

IUPAC3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline
SMILESCc1ccc(N)cc1CNC1(c2ccc(F)c3ncccc23)CC1
InChIInChI=1S/C20H20FN3/c1-13-4-5-15(22)11-14(13)12-24-20(8-9-20)17-6-7-18(21)19-16(17)3-2-10-23-19/h2-7,10-11,24H,8-9,12,22H2,1H3
InChIKeyHJMHRNGCYJMDQW-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.04
Rot. Bonds4

About 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline

3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline (PubChem CID 177268829) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline.

Molecular Properties

Compound Name3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline
PubChem CID177268829
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline
SMILESCc1ccc(N)cc1CNC1(c2ccc(F)c3ncccc23)CC1
InChIInChI=1S/C20H20FN3/c1-13-4-5-15(22)11-14(13)12-24-20(8-9-20)17-6-7-18(21)19-16(17)3-2-10-23-19/h2-7,10-11,24H,8-9,12,22H2,1H3
InChIKeyHJMHRNGCYJMDQW-UHFFFAOYSA-N
XLogP4.04
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline?
The IUPAC name of 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline (CID 177268829) is 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline.
What is the SMILES notation for 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline?
The canonical SMILES for 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline is Cc1ccc(N)cc1CNC1(c2ccc(F)c3ncccc23)CC1.
What is the InChIKey of 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline?
The InChIKey is HJMHRNGCYJMDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3/c1-13-4-5-15(22)11-14(13)12-24-20(8-9-20)17-6-7-18(21)19-16(17)3-2-10-23-19/h2-7,10-11,24H,8-9,12,22H2,1H3.
What are the key properties of 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline?
3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline has a molecular weight of 321.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(8-fluoroquinolin-5-yl)cyclopropyl]amino]methyl]-4-methylaniline is sourced from PubChem (CID 177268829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).