tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid

C19H27FN4O2 — CID 138490111

IUPACtert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid
SMILESCN(C)CCNCc1ccc2cc(F)cc(N(C(=O)O)C(C)(C)C)c2n1
InChIInChI=1S/C19H27FN4O2/c1-19(2,3)24(18(25)26)16-11-14(20)10-13-6-7-15(22-17(13)16)12-21-8-9-23(4)5/h6-7,10-11,21H,8-9,12H2,1-5H3,(H,25,26)
InChIKeyPLURFTNDYQHXHN-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.31
Rot. Bonds6

About tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid

tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid (PubChem CID 138490111) has the molecular formula C19H27FN4O2 and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid
PubChem CID138490111
Molecular FormulaC19H27FN4O2
Molecular Weight362.45 g/mol
Exact Mass362.21
IUPAC Nametert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid
SMILESCN(C)CCNCc1ccc2cc(F)cc(N(C(=O)O)C(C)(C)C)c2n1
InChIInChI=1S/C19H27FN4O2/c1-19(2,3)24(18(25)26)16-11-14(20)10-13-6-7-15(22-17(13)16)12-21-8-9-23(4)5/h6-7,10-11,21H,8-9,12H2,1-5H3,(H,25,26)
InChIKeyPLURFTNDYQHXHN-UHFFFAOYSA-N
XLogP3.31
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid (CID 138490111) is tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid is CN(C)CCNCc1ccc2cc(F)cc(N(C(=O)O)C(C)(C)C)c2n1.
What is the InChIKey of tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid?
The InChIKey is PLURFTNDYQHXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4O2/c1-19(2,3)24(18(25)26)16-11-14(20)10-13-6-7-15(22-17(13)16)12-21-8-9-23(4)5/h6-7,10-11,21H,8-9,12H2,1-5H3,(H,25,26).
What are the key properties of tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid?
tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid has a molecular weight of 362.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[2-(dimethylamino)ethylamino]methyl]-6-fluoroquinolin-8-yl]carbamic acid is sourced from PubChem (CID 138490111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).